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CHEMBRIDGE-ZINC02336930

 MMsINC code: MMs00707566
Type: Neutral
Formula: C13H16N2O5
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(=O)C(OCC)=O
InChI:   InChI=1/C13H16N2O5/c1-2-19-13(18)12(17)15-7-5-14(6-8-15)11(16)10-4-3-9-20-10/h3-4,9H,2,5-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -2.12739  SlogP: 0.1271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284996  Sterimol/B1: 2.40236  Sterimol/B2: 3.4472  Sterimol/B3: 3.67502
  Sterimol/B4: 4.63302  Sterimol/L: 17.7585 
 
 Surface and Volume Properties
  Accessible surface: 515.355  Positive charged surface: 344.264  Negative charged surface: 171.091  Volume: 255.125
  Hydrophobic surface: 385.355  Hydrophilic surface: 130
 
 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.