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ENAMINE-ZINC05194977

 MMsINC code: MMs01595617
Type: Neutral
Formula: C15H14N2O7
SMILES:   o1nc(C)c(C(OCc2cc([N+](=O)[O-])cc3c2OCOC3)=O)c1C
InChI:   InChI=1/C15H14N2O7/c1-8-13(9(2)24-16-8)15(18)22-6-11-4-12(17(19)20)3-10-5-21-7-23-14(10)11/h3-4H,5-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.284 g/mol  logS: -3.61879  SlogP: 2.95594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14715  Sterimol/B1: 2.03759  Sterimol/B2: 5.10424  Sterimol/B3: 5.9528
  Sterimol/B4: 7.26527  Sterimol/L: 14.5256 
 
 Surface and Volume Properties
  Accessible surface: 562.605  Positive charged surface: 302.897  Negative charged surface: 259.708  Volume: 283.375
  Hydrophobic surface: 368.841  Hydrophilic surface: 193.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.