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IBS-ZINC02283095

 MMsINC code: MMs01823322
Type: Neutral
Formula: C16H24N3O7P
SMILES:   P(OC(C)C)(OC(C)C)(=O)C(NC(=O)c1cc([N+](=O)[O-])c(cc1)C)C(=O)
N
InChI:   InChI=1/C16H24N3O7P/c1-9(2)25-27(24,26-10(3)4)16(14(17)20)18-15(21)12-7-6-11(5)13(8-12)19(22)23/h6-10,16H,1-5H3,(H2,17,20)(H,18,21)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=89.5344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.356 g/mol  logS: -3.97068  SlogP: 1.41732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959453  Sterimol/B1: 2.98207  Sterimol/B2: 4.94256  Sterimol/B3: 5.37849
  Sterimol/B4: 5.90079  Sterimol/L: 16.9017 
 
 Surface and Volume Properties
  Accessible surface: 650.485  Positive charged surface: 355.042  Negative charged surface: 295.443  Volume: 356.75
  Hydrophobic surface: 363.039  Hydrophilic surface: 287.446
 
 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.