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CHEMBRIDGE-ZINC01229964

 MMsINC code: MMs00692061
Type: Neutral
Formula: C14H14O
SMILES:   O=C1C2C(CC=CC2)Cc2c1cccc2
InChI:   InChI=1/C14H14O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-5,7,11,13H,6,8-9H2/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.265 g/mol  logS: -2.75187  SlogP: 3.00777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454813  Sterimol/B1: 2.75303  Sterimol/B2: 3.12148  Sterimol/B3: 3.26546
  Sterimol/B4: 5.04574  Sterimol/L: 12.2288 
 
 Surface and Volume Properties
  Accessible surface: 397.196  Positive charged surface: 248.953  Negative charged surface: 148.242  Volume: 204.25
  Hydrophobic surface: 332.588  Hydrophilic surface: 64.608
 
 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.