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MICROSOURCE-ZINC03977995

 MMsINC code: MMs02188616
Type: Neutral
Formula: C18H22O2
SMILES:   Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.372 g/mol  logS: -4.11258  SlogP: 3.81737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115526  Sterimol/B1: 2.75657  Sterimol/B2: 3.35365  Sterimol/B3: 4.77337
  Sterimol/B4: 5.18273  Sterimol/L: 13.6848 
 
 Surface and Volume Properties
  Accessible surface: 470.158  Positive charged surface: 308.891  Negative charged surface: 161.267  Volume: 271.875
  Hydrophobic surface: 366.572  Hydrophilic surface: 103.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.