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SIAL-ZINC04831194

 MMsINC code: MMs03926436
Type: Neutral
Formula: C20H30O
SMILES:   OC1CC2CCC3C4CC=CCC4(CC=C3C2(CC1)C)C
InChI:   InChI=1/C20H30O/c1-19-10-4-3-5-17(19)16-7-6-14-13-15(21)8-12-20(14,2)18(16)9-11-19/h3-4,9,14-17,21H,5-8,10-13H2,1-2H3/t14-,15+,16-,17+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.459 g/mol  logS: -5.25264  SlogP: 4.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129698  Sterimol/B1: 2.29189  Sterimol/B2: 2.98425  Sterimol/B3: 4.10748
  Sterimol/B4: 6.11864  Sterimol/L: 14.6927 
 
 Surface and Volume Properties
  Accessible surface: 488.166  Positive charged surface: 362.519  Negative charged surface: 125.646  Volume: 305.25
  Hydrophobic surface: 373.136  Hydrophilic surface: 115.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.