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PUBCHEM-ZINC00040054

 MMsINC code: MMs02628702
Type: Neutral
Formula: C10H10N2O4
SMILES:   O1N=C(CC1(O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C10H10N2O4/c1-7-6-10(13,16-11-7)8-2-4-9(5-3-8)12(14)15/h2-5,13H,6H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=63.1483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -2.59911  SlogP: 1.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781069  Sterimol/B1: 2.28929  Sterimol/B2: 3.14717  Sterimol/B3: 4.0145
  Sterimol/B4: 4.35883  Sterimol/L: 13.7389 
 
 Surface and Volume Properties
  Accessible surface: 408.108  Positive charged surface: 194.304  Negative charged surface: 213.804  Volume: 192.375
  Hydrophobic surface: 242.874  Hydrophilic surface: 165.234
 
 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.