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NCID-ZINC01721417

 MMsINC code: MMs02346200
Type: Neutral
Formula: C15H12O
SMILES:   O=C1CCc2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C15H12O/c16-15-10-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-8H,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.26 g/mol  logS: -4.18196  SlogP: 3.48247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126302  Sterimol/B1: 3.35354  Sterimol/B2: 3.46281  Sterimol/B3: 3.84336
  Sterimol/B4: 5.4388  Sterimol/L: 12.1393 
 
 Surface and Volume Properties
  Accessible surface: 405.325  Positive charged surface: 219.611  Negative charged surface: 183.236  Volume: 213.125
  Hydrophobic surface: 369.149  Hydrophilic surface: 36.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.