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NCID-ZINC01586089

 MMsINC code: MMs02242297
Type: Ionized
Formula: C9H20N2O4P+
SMILES:   P(O)(O)(=O)C(NC(=O)C1[NH2+]CCC1)C(C)C
InChI:   InChI=1/C9H19N2O4P/c1-6(2)9(16(13,14)15)11-8(12)7-4-3-5-10-7/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)(H2,13,14,15)/p+1/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=-10.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.243 g/mol  logS: 2.63678e-16  SlogP: -2.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152963  Sterimol/B1: 2.48683  Sterimol/B2: 2.79344  Sterimol/B3: 4.96137
  Sterimol/B4: 6.43597  Sterimol/L: 12.5318 
 
 Surface and Volume Properties
  Accessible surface: 453.189  Positive charged surface: 318.886  Negative charged surface: 134.303  Volume: 230.125
  Hydrophobic surface: 230.483  Hydrophilic surface: 222.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02242296
NCID-ZINC01586089