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PUBCHEM-ZINC05336159

 MMsINC code: MMs03243503
Type: Neutral
Formula: C11H11NO2
SMILES:   o1nc(cc1OCC)-c1ccccc1
InChI:   InChI=1/C11H11NO2/c1-2-13-11-8-10(12-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -3.11526  SlogP: 2.7403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0092399  Sterimol/B1: 2.37569  Sterimol/B2: 2.37628  Sterimol/B3: 3.4199
  Sterimol/B4: 4.10554  Sterimol/L: 14.9183 
 
 Surface and Volume Properties
  Accessible surface: 407.789  Positive charged surface: 241.895  Negative charged surface: 165.895  Volume: 187.625
  Hydrophobic surface: 335.025  Hydrophilic surface: 72.764
 
 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.