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NCID-ZINC01850045

 MMsINC code: MMs02371572
Type: Neutral
Formula: C12H13NO6
SMILES:   O(C(=O)c1ccc([N+](=O)[O-])cc1)C(CCC)C(O)=O
InChI:   InChI=1/C12H13NO6/c1-2-3-10(11(14)15)19-12(16)8-4-6-9(7-5-8)13(17)18/h4-7,10H,2-3H2,1H3,(H,14,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=57.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.237 g/mol  logS: -3.59688  SlogP: 2.0049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818373  Sterimol/B1: 2.33654  Sterimol/B2: 3.00584  Sterimol/B3: 3.67468
  Sterimol/B4: 7.35669  Sterimol/L: 14.7894 
 
 Surface and Volume Properties
  Accessible surface: 487.745  Positive charged surface: 249.472  Negative charged surface: 238.273  Volume: 234.125
  Hydrophobic surface: 267.008  Hydrophilic surface: 220.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02371573
NCID-ZINC01850045