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MAYBRIDGE-ZINC04369813

 MMsINC code: MMs02172057
Type: Neutral
Formula: C18H22O2
SMILES:   OC1CCC2C3C(=CCC12C)c1c(cc(O)cc1)CC3
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/h3,5,8,10,15-17,19-20H,2,4,6-7,9H2,1H3/t15-,16+,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.372 g/mol  logS: -3.3294  SlogP: 3.51887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124857  Sterimol/B1: 1.9956  Sterimol/B2: 3.64409  Sterimol/B3: 4.77032
  Sterimol/B4: 5.75764  Sterimol/L: 14.4544 
 
 Surface and Volume Properties
  Accessible surface: 477.447  Positive charged surface: 337.191  Negative charged surface: 140.256  Volume: 275.75
  Hydrophobic surface: 359.861  Hydrophilic surface: 117.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.