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PUBCHEM-ZINC02164572

MMsINC code: MMs02878421

Type: Neutral
Formula: C13H13NO2
SMILES:   O(C)c1ccc(cc1)C(O)c1ncccc1
InChI:   InChI=1/C13H13NO2/c1-16-11-7-5-10(6-8-11)13(15)12-4-2-3-9-14-12/h2-9,13,15H,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -1.86896  SlogP: 2.2674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12791  Sterimol/B1: 2.80726  Sterimol/B2: 3.57018  Sterimol/B3: 4.72933
  Sterimol/B4: 4.84881  Sterimol/L: 13.7194 
 
 Surface and Volume Properties
  Accessible surface: 438.558  Positive charged surface: 293.98  Negative charged surface: 144.578  Volume: 215.75
  Hydrophobic surface: 385.555  Hydrophilic surface: 53.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.