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NCID-ZINC05734909

 MMsINC code: MMs02492744
Type: Neutral
Formula: C31H50O2
SMILES:   O(C(=O)C)C1CC2CC=C3C4CCC(C(\C=C\C(C(C)C)CC)C)C4(CCC3C2(CC1)C
)C
InChI:   InChI=1/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-10,12,20-21,23-25,27-29H,8,11,13-19H2,1-7H3/b10-9+/t21-,23-,24-,25-,27-,28-,29+,30-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.739 g/mol  logS: -11.1346  SlogP: 8.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110728  Sterimol/B1: 2.29733  Sterimol/B2: 3.04648  Sterimol/B3: 6.92701
  Sterimol/B4: 8.36749  Sterimol/L: 19.4375 
 
 Surface and Volume Properties
  Accessible surface: 755.854  Positive charged surface: 541.172  Negative charged surface: 214.682  Volume: 496.25
  Hydrophobic surface: 605.367  Hydrophilic surface: 150.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.