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PUBCHEM-ZINC06071503

 MMsINC code: MMs03524323
Type: Neutral
Formula: C21H18O2
SMILES:   OC1C=Cc2c(ccc3c4CCc5c4c(ccc5C)cc23)C1O
InChI:   InChI=1/C21H18O2/c1-11-2-3-12-10-18-14(16-6-4-13(11)20(12)16)5-7-17-15(18)8-9-19(22)21(17)23/h2-3,5,7-10,19,21-23H,4,6H2,1H3/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.373 g/mol  logS: -6.65706  SlogP: 3.91656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241212  Sterimol/B1: 3.11691  Sterimol/B2: 3.33007  Sterimol/B3: 4.1898
  Sterimol/B4: 5.38142  Sterimol/L: 15.7511 
 
 Surface and Volume Properties
  Accessible surface: 526.045  Positive charged surface: 314.896  Negative charged surface: 188.781  Volume: 297.75
  Hydrophobic surface: 426.44  Hydrophilic surface: 99.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.