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ENAMINE-ZINC00522835

 MMsINC code: MMs01232512
Type: Neutral
Formula: C13H11NO6
SMILES:   o1c(ccc1COc1ccc([N+](=O)[O-])cc1)C(OC)=O
InChI:   InChI=1/C13H11NO6/c1-18-13(15)12-7-6-11(20-12)8-19-10-4-2-9(3-5-10)14(16)17/h2-7H,8H2,1H3

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Potential Energy
Epot(MMFF94)=74.3026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.232 g/mol  logS: -4.27961  SlogP: 2.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556261  Sterimol/B1: 2.48547  Sterimol/B2: 3.11537  Sterimol/B3: 4.16579
  Sterimol/B4: 6.39416  Sterimol/L: 17.1428 
 
 Surface and Volume Properties
  Accessible surface: 506.965  Positive charged surface: 270.737  Negative charged surface: 236.228  Volume: 239.875
  Hydrophobic surface: 355.193  Hydrophilic surface: 151.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.