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IFLAB-ZINC01776904

 MMsINC code: MMs01985684
Type: Neutral
Formula: C12H13NO3
SMILES:   O(CC#N)c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C12H13NO3/c1-2-8-16-12(14)10-3-5-11(6-4-10)15-9-7-13/h3-6H,2,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.72334  SlogP: 2.15578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013902  Sterimol/B1: 2.37538  Sterimol/B2: 2.37645  Sterimol/B3: 2.45774
  Sterimol/B4: 5.16773  Sterimol/L: 17.1385 
 
 Surface and Volume Properties
  Accessible surface: 474.195  Positive charged surface: 298.586  Negative charged surface: 175.608  Volume: 217.125
  Hydrophobic surface: 307.034  Hydrophilic surface: 167.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.