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PUBCHEM-ZINC06403984

 MMsINC code: MMs03708573
Type: Neutral
Formula: C14H21N2O7P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(OCC)(OCC)=O
InChI:   InChI=1/C14H21N2O7P/c1-4-20-24(19,21-5-2)22-9-11-6-7-12(23-11)16-8-10(3)13(17)15-14(16)18/h6-8,11-12H,4-5,9H2,1-3H3,(H,15,17,18)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=-6.51571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.303 g/mol  logS: -1.93186  SlogP: 0.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624328  Sterimol/B1: 2.1072  Sterimol/B2: 2.58195  Sterimol/B3: 4.81284
  Sterimol/B4: 8.68282  Sterimol/L: 17.157 
 
 Surface and Volume Properties
  Accessible surface: 624.315  Positive charged surface: 401.633  Negative charged surface: 222.683  Volume: 314.875
  Hydrophobic surface: 382.86  Hydrophilic surface: 241.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.