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NCID-ZINC02022307

 MMsINC code: MMs02377701
Type: Ionized
Formula: C12H20N2O5P+
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(=O)CCCC[NH3+]
InChI:   InChI=1/C12H19N2O5P/c1-2-18-20(17,10-4-3-9-13)19-12-7-5-11(6-8-12)14(15)16/h5-8H,2-4,9-10,13H2,1H3/p+1/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.275 g/mol  logS: -2.50141  SlogP: 1.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784916  Sterimol/B1: 2.46749  Sterimol/B2: 3.10775  Sterimol/B3: 4.08637
  Sterimol/B4: 10.0387  Sterimol/L: 15.7801 
 
 Surface and Volume Properties
  Accessible surface: 574.682  Positive charged surface: 375.252  Negative charged surface: 199.431  Volume: 276.125
  Hydrophobic surface: 361.385  Hydrophilic surface: 213.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02377700
NCID-ZINC02022307