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NCID-ZINC01601956

 MMsINC code: MMs02254834
Type: Neutral
Formula: C13H14O
SMILES:   OCCc1c2c(ccc1)c(ccc2)C
InChI:   InChI=1/C13H14O/c1-10-4-2-7-13-11(8-9-14)5-3-6-12(10)13/h2-7,14H,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.254 g/mol  logS: -3.56917  SlogP: 2.68299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618488  Sterimol/B1: 2.44437  Sterimol/B2: 3.12974  Sterimol/B3: 5.02268
  Sterimol/B4: 5.02664  Sterimol/L: 12.039 
 
 Surface and Volume Properties
  Accessible surface: 400.171  Positive charged surface: 241.148  Negative charged surface: 149.376  Volume: 199.125
  Hydrophobic surface: 345.884  Hydrophilic surface: 54.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.