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PUBCHEM-ZINC05931442

 MMsINC code: MMs03449929
Type: Neutral
Formula: C11H15NO3
SMILES:   O1C(CO)C(O)CC1c1ncccc1C
InChI:   InChI=1/C11H15NO3/c1-7-3-2-4-12-11(7)9-5-8(14)10(6-13)15-9/h2-4,8-10,13-14H,5-6H2,1H3/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -0.50186  SlogP: 0.66872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113608  Sterimol/B1: 2.39369  Sterimol/B2: 2.44928  Sterimol/B3: 4.10147
  Sterimol/B4: 6.52194  Sterimol/L: 11.8322 
 
 Surface and Volume Properties
  Accessible surface: 419.554  Positive charged surface: 299.607  Negative charged surface: 119.947  Volume: 203.25
  Hydrophobic surface: 301.956  Hydrophilic surface: 117.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.