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NCID-ZINC05080914

 MMsINC code: MMs02437410
Type: Neutral
Formula: C33H50O5
SMILES:   O(C(=O)C)C1CC2(C(C3=CCC4C(CCC5C(C)(C)C(=O)CCC45C)(C)C3(CC2)C
)CC1(C)C)C(OC)=O
InChI:   InChI=1/C33H50O5/c1-20(34)38-26-19-33(27(36)37-9)17-16-31(7)21(22(33)18-28(26,2)3)10-11-24-30(6)14-13-25(35)29(4,5)23(30)12-15-32(24,31)8/h10,22-24,26H,11-19H2,1-9H3/t22-,23-,24-,26+,30-,31+,32-,33-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=327.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.758 g/mol  logS: -7.57478  SlogP: 7.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104865  Sterimol/B1: 3.57792  Sterimol/B2: 4.42417  Sterimol/B3: 4.88729
  Sterimol/B4: 6.39374  Sterimol/L: 19.2051 
 
 Surface and Volume Properties
  Accessible surface: 723.481  Positive charged surface: 498.277  Negative charged surface: 225.204  Volume: 525.625
  Hydrophobic surface: 548.554  Hydrophilic surface: 174.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.