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PUBCHEM-ZINC06117973

MMsINC code: MMs03547013

Type: Neutral
Formula: C22H16O2
SMILES:   OC1C=Cc2c(ccc3c2c2c(c4c3cccc4)cccc2)C1O
InChI:   InChI=1/C22H16O2/c23-20-12-11-18-19(22(20)24)10-9-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)21(17)18/h1-12,20,22-24H/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.368 g/mol  logS: -7.21522  SlogP: 4.6628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225733  Sterimol/B1: 3.02621  Sterimol/B2: 3.12002  Sterimol/B3: 3.61846
  Sterimol/B4: 7.33595  Sterimol/L: 14.8451 
 
 Surface and Volume Properties
  Accessible surface: 515.737  Positive charged surface: 270.745  Negative charged surface: 212.933  Volume: 302.75
  Hydrophobic surface: 418.306  Hydrophilic surface: 97.431
 
 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: 0

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Ions/Tautomers related molecules: no related molecules available.