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IFLAB-ZINC05258760

 MMsINC code: MMs02087800
Type: Neutral
Formula: C16H24N4O6
SMILES:   O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(NCCN(C)C)C(O)=O)cc1
InChI:   InChI=1/C16H24N4O6/c1-4-26-11-5-6-12(14(9-11)20(24)25)18-15(21)10-13(16(22)23)17-7-8-19(2)3/h5-6,9,13,17H,4,7-8,10H2,1-3H3,(H,18,21)(H,22,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=101.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.39 g/mol  logS: -2.29738  SlogP: 0.9265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379158  Sterimol/B1: 2.80003  Sterimol/B2: 3.19106  Sterimol/B3: 3.26314
  Sterimol/B4: 9.13637  Sterimol/L: 15.7765 
 
 Surface and Volume Properties
  Accessible surface: 656.111  Positive charged surface: 455.748  Negative charged surface: 200.363  Volume: 338.375
  Hydrophobic surface: 425.576  Hydrophilic surface: 230.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.