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NCID-ZINC05759613

 MMsINC code: MMs02495549
Type: Neutral
Formula: C12H12N2O6
SMILES:   O1N=C(CC1COc1ccc([N+](=O)[O-])cc1)C(OC)=O
InChI:   InChI=1/C12H12N2O6/c1-18-12(15)11-6-10(20-13-11)7-19-9-4-2-8(3-5-9)14(16)17/h2-5,10H,6-7H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=88.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.236 g/mol  logS: -3.22332  SlogP: 1.2915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216914  Sterimol/B1: 2.07971  Sterimol/B2: 3.6835  Sterimol/B3: 3.81357
  Sterimol/B4: 4.08354  Sterimol/L: 18.4659 
 
 Surface and Volume Properties
  Accessible surface: 506.919  Positive charged surface: 279.426  Negative charged surface: 227.494  Volume: 239.25
  Hydrophobic surface: 321.657  Hydrophilic surface: 185.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.