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IBS-ZINC00493113

 MMsINC code: MMs01738883
Type: Neutral
Formula: C10H12O2
SMILES:   O1C(OCC1C)c1ccccc1
InChI:   InChI=1/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -2.0005  SlogP: 2.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600369  Sterimol/B1: 2.9895  Sterimol/B2: 3.00032  Sterimol/B3: 3.12228
  Sterimol/B4: 4.7634  Sterimol/L: 12.0766 
 
 Surface and Volume Properties
  Accessible surface: 371.809  Positive charged surface: 246.818  Negative charged surface: 124.991  Volume: 170.25
  Hydrophobic surface: 330.758  Hydrophilic surface: 41.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.