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ASINEX-ZINC00342771

 MMsINC code: MMs00121367
Type: Neutral
Formula: C12H13NO7
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(OC(=O)C)OC(=O)C
InChI:   InChI=1/C12H13NO7/c1-7(14)19-12(20-8(2)15)9-4-5-11(18-3)10(6-9)13(16)17/h4-6,12H,1-3H3

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Potential Energy
Epot(MMFF94)=70.7715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.236 g/mol  logS: -2.91084  SlogP: 1.8237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645445  Sterimol/B1: 2.09183  Sterimol/B2: 2.48518  Sterimol/B3: 3.99887
  Sterimol/B4: 9.04674  Sterimol/L: 14.0067 
 
 Surface and Volume Properties
  Accessible surface: 495.604  Positive charged surface: 283.129  Negative charged surface: 212.475  Volume: 239.5
  Hydrophobic surface: 351.404  Hydrophilic surface: 144.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.