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NCID-ZINC05080364

 MMsINC code: MMs02437039
Type: Neutral
Formula: C33H48O
SMILES:   O=C1C2C3CCC(C(CCCC(C)C)C)C3(CCC2C2(C(CC(CC2)c2ccccc2)=C1)C)C
InChI:   InChI=1/C33H48O/c1-22(2)10-9-11-23(3)27-14-15-28-31-29(17-19-33(27,28)5)32(4)18-16-25(20-26(32)21-30(31)34)24-12-7-6-8-13-24/h6-8,12-13,21-23,25,27-29,31H,9-11,14-20H2,1-5H3/t23-,25-,27-,28-,29+,31+,32-,33+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.746 g/mol  logS: -12.373  SlogP: 8.9906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100111  Sterimol/B1: 2.35525  Sterimol/B2: 3.61189  Sterimol/B3: 4.96415
  Sterimol/B4: 10.7812  Sterimol/L: 18.6441 
 
 Surface and Volume Properties
  Accessible surface: 766.95  Positive charged surface: 526.356  Negative charged surface: 240.594  Volume: 501.5
  Hydrophobic surface: 650.977  Hydrophilic surface: 115.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.