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PUBCHEM-ZINC00967823

 MMsINC code: MMs02746087
Type: Neutral
Formula: C14H10O
SMILES:   O1C2C1c1c(-c3c2cccc3)cccc1
InChI:   InChI=1/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.233 g/mol  logS: -4.1987  SlogP: 3.6706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0117878  Sterimol/B1: 2.10049  Sterimol/B2: 2.43713  Sterimol/B3: 2.95051
  Sterimol/B4: 6.06581  Sterimol/L: 12.1612 
 
 Surface and Volume Properties
  Accessible surface: 384.579  Positive charged surface: 197.07  Negative charged surface: 176.689  Volume: 194.125
  Hydrophobic surface: 360.265  Hydrophilic surface: 24.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.