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IBS-ZINC02270486

 MMsINC code: MMs01819925
Type: Neutral
Formula: C15H22N3O7P
SMILES:   P(OC(C)C)(OC(C)C)(=O)C(NC(=O)c1cc([N+](=O)[O-])ccc1)C(=O)N
InChI:   InChI=1/C15H22N3O7P/c1-9(2)24-26(23,25-10(3)4)15(13(16)19)17-14(20)11-6-5-7-12(8-11)18(21)22/h5-10,15H,1-4H3,(H2,16,19)(H,17,20)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=82.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.329 g/mol  logS: -3.81021  SlogP: 1.1089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131908  Sterimol/B1: 2.29459  Sterimol/B2: 3.70766  Sterimol/B3: 5.03487
  Sterimol/B4: 7.24845  Sterimol/L: 17.1447 
 
 Surface and Volume Properties
  Accessible surface: 625.125  Positive charged surface: 330.234  Negative charged surface: 294.891  Volume: 337.625
  Hydrophobic surface: 334.671  Hydrophilic surface: 290.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.