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ASINEX-ZINC04537325

 MMsINC code: MMs00349911
Type: Neutral
Formula: C13H15NO6
SMILES:   O1CCOc2cc([N+](=O)[O-])c(cc12)C(OC(=O)C)CC
InChI:   InChI=1/C13H15NO6/c1-3-11(20-8(2)15)9-6-12-13(19-5-4-18-12)7-10(9)14(16)17/h6-7,11H,3-5H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=84.8385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.264 g/mol  logS: -3.34278  SlogP: 2.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953162  Sterimol/B1: 2.41012  Sterimol/B2: 4.41038  Sterimol/B3: 4.61504
  Sterimol/B4: 5.80347  Sterimol/L: 13.5662 
 
 Surface and Volume Properties
  Accessible surface: 481.788  Positive charged surface: 301.473  Negative charged surface: 180.314  Volume: 245
  Hydrophobic surface: 352.345  Hydrophilic surface: 129.443
 
 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.