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PUBCHEM-ZINC06380665

 MMsINC code: MMs03694607
Type: Neutral
Formula: C16H25N2O7P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(OCCC)(OCCC)=O
InChI:   InChI=1/C16H25N2O7P/c1-4-8-22-26(21,23-9-5-2)24-11-13-6-7-14(25-13)18-10-12(3)15(19)17-16(18)20/h6-7,10,13-14H,4-5,8-9,11H2,1-3H3,(H,17,19,20)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=-6.45387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.357 g/mol  logS: -2.3354  SlogP: 1.6308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055977  Sterimol/B1: 2.21051  Sterimol/B2: 3.08791  Sterimol/B3: 4.23052
  Sterimol/B4: 9.76889  Sterimol/L: 17.7017 
 
 Surface and Volume Properties
  Accessible surface: 686.394  Positive charged surface: 450.136  Negative charged surface: 236.259  Volume: 348.5
  Hydrophobic surface: 446.989  Hydrophilic surface: 239.405
 
 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.