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PUBCHEM-ZINC06116872

 MMsINC code: MMs03545854
Type: Neutral
Formula: C20H14O2
SMILES:   OC1C=Cc2c(cc3-c4c(-c5c3c2ccc5)cccc4)C1O
InChI:   InChI=1/C20H14O2/c21-18-9-8-13-15-7-3-6-14-11-4-1-2-5-12(11)16(19(14)15)10-17(13)20(18)22/h1-10,18,20-22H/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.33 g/mol  logS: -6.66672  SlogP: 4.0038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317944  Sterimol/B1: 3.21264  Sterimol/B2: 3.36834  Sterimol/B3: 3.7095
  Sterimol/B4: 7.01872  Sterimol/L: 14.1378 
 
 Surface and Volume Properties
  Accessible surface: 494.716  Positive charged surface: 268.673  Negative charged surface: 192.89  Volume: 276.125
  Hydrophobic surface: 399.431  Hydrophilic surface: 95.285
 
 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.