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AURORAFEINCHEMIE-ZINC02391331

 MMsINC code: MMs00452944
Type: Ionized
Formula: C9H21NO4P+
SMILES:   P(OC(C[NH+]1CC1)C)(OCC)(OCC)=O
InChI:   InChI=1/C9H20NO4P/c1-4-12-15(11,13-5-2)14-9(3)8-10-6-7-10/h9H,4-8H2,1-3H3/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.48008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.244 g/mol  logS: -0.86991  SlogP: -0.5991  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196217  Sterimol/B1: 2.24705  Sterimol/B2: 2.60434  Sterimol/B3: 5.6338
  Sterimol/B4: 7.19869  Sterimol/L: 12.1326 
 
 Surface and Volume Properties
  Accessible surface: 483.482  Positive charged surface: 383.41  Negative charged surface: 100.072  Volume: 233.625
  Hydrophobic surface: 377.033  Hydrophilic surface: 106.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00452943
AURORAFEINCHEMIE-ZINC02391331