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CHEMBLOCK-ZINC04783792

 MMsINC code: MMs00579491
Type: Ionized
Formula: C9H13N2O4+
SMILES:   O(CC[NH3+])c1ccc([N+](=O)[O-])cc1OC
InChI:   InChI=1/C9H12N2O4/c1-14-9-6-7(11(12)13)2-3-8(9)15-5-4-10/h2-3,6H,4-5,10H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=57.0264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.213 g/mol  logS: -1.94284  SlogP: 0.2241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722549  Sterimol/B1: 2.12076  Sterimol/B2: 2.31324  Sterimol/B3: 3.39376
  Sterimol/B4: 7.17576  Sterimol/L: 12.0507 
 
 Surface and Volume Properties
  Accessible surface: 409.873  Positive charged surface: 281.643  Negative charged surface: 128.229  Volume: 193.5
  Hydrophobic surface: 261.795  Hydrophilic surface: 148.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00579490
CHEMBLOCK-ZINC04783792