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ENAMINE-ZINC03377613

 MMsINC code: MMs01405000
Type: Neutral
Formula: C12H15NO4
SMILES:   O(CC(=O)NCC)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C12H15NO4/c1-3-13-11(14)8-17-10-6-4-9(5-7-10)12(15)16-2/h4-7H,3,8H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.31677  SlogP: 0.9881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00980269  Sterimol/B1: 2.37524  Sterimol/B2: 2.37608  Sterimol/B3: 2.85937
  Sterimol/B4: 5.55368  Sterimol/L: 17.5114 
 
 Surface and Volume Properties
  Accessible surface: 498.238  Positive charged surface: 345.503  Negative charged surface: 152.735  Volume: 227.5
  Hydrophobic surface: 372.404  Hydrophilic surface: 125.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.