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NCID-ZINC05339486

 MMsINC code: MMs02452481
Type: Neutral
Formula: C28H46O
SMILES:   OC1CC2CC=C3C4CCC(C\C=C(\C(C(C)C)C)/C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H46O/c1-18(2)20(4)19(3)7-8-21-10-12-25-24-11-9-22-17-23(29)13-15-28(22,6)26(24)14-16-27(21,25)5/h7,11,18,20-23,25-26,29H,8-10,12-17H2,1-6H3/b19-7-/t20-,21+,22+,23+,25+,26-,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.675 g/mol  logS: -9.81648  SlogP: 7.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710937  Sterimol/B1: 1.97185  Sterimol/B2: 3.27211  Sterimol/B3: 4.36119
  Sterimol/B4: 8.28623  Sterimol/L: 18.1826 
 
 Surface and Volume Properties
  Accessible surface: 680.874  Positive charged surface: 506.399  Negative charged surface: 174.475  Volume: 440.75
  Hydrophobic surface: 533.76  Hydrophilic surface: 147.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.