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ENAMINE-ZINC05560138

 MMsINC code: MMs01623166
Type: Neutral
Formula: C15H17N3O7
SMILES:   O(CC)c1cc([N+](=O)[O-])c(NC(=O)COC(=O)C2NC(=O)CC2)cc1
InChI:   InChI=1/C15H17N3O7/c1-2-24-9-3-4-10(12(7-9)18(22)23)16-14(20)8-25-15(21)11-5-6-13(19)17-11/h3-4,7,11H,2,5-6,8H2,1H3,(H,16,20)(H,17,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=96.9031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.315 g/mol  logS: -3.56806  SlogP: 0.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293697  Sterimol/B1: 2.53371  Sterimol/B2: 3.15682  Sterimol/B3: 3.5668
  Sterimol/B4: 7.78781  Sterimol/L: 19.7739 
 
 Surface and Volume Properties
  Accessible surface: 605.217  Positive charged surface: 361.177  Negative charged surface: 244.04  Volume: 300.5
  Hydrophobic surface: 351.702  Hydrophilic surface: 253.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.