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ENAMINE-ZINC05110005

 MMsINC code: MMs01587166
Type: Neutral
Formula: C13H14N2O5
SMILES:   O(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)NC1CC1)C
InChI:   InChI=1/C13H14N2O5/c1-8(12(16)14-10-4-5-10)20-13(17)9-2-6-11(7-3-9)15(18)19/h2-3,6-8,10H,4-5H2,1H3,(H,14,16)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.264 g/mol  logS: -3.609  SlogP: 1.4187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046106  Sterimol/B1: 2.27591  Sterimol/B2: 2.40731  Sterimol/B3: 4.74114
  Sterimol/B4: 5.78737  Sterimol/L: 17.2678 
 
 Surface and Volume Properties
  Accessible surface: 525.506  Positive charged surface: 268.294  Negative charged surface: 257.213  Volume: 252.125
  Hydrophobic surface: 305.533  Hydrophilic surface: 219.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.