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AURORAFEINCHEMIE-ZINC02391331

 MMsINC code: MMs00452943
Type: Neutral
Formula: C9H20NO4P
SMILES:   P(OC(CN1CC1)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/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.236 g/mol  logS: -0.8943  SlogP: 0.818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0985735  Sterimol/B1: 2.14352  Sterimol/B2: 2.89762  Sterimol/B3: 4.03834
  Sterimol/B4: 8.08056  Sterimol/L: 12.0191 
 
 Surface and Volume Properties
  Accessible surface: 488.504  Positive charged surface: 335.045  Negative charged surface: 153.459  Volume: 232.5
  Hydrophobic surface: 375.765  Hydrophilic surface: 112.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00452944
AURORAFEINCHEMIE-ZINC02391331