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NCID-ZINC04963884

 MMsINC code: MMs02420534
Type: Neutral
Formula: C13H20NO4P
SMILES:   P(OCC)(OCC)(O\N=C(/C)\c1cc(ccc1)C)=O
InChI:   InChI=1/C13H20NO4P/c1-5-16-19(15,17-6-2)18-14-12(4)13-9-7-8-11(3)10-13/h7-10H,5-6H2,1-4H3/b14-12+

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Potential Energy
Epot(MMFF94)=56.7943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.28 g/mol  logS: -3.1858  SlogP: 2.84652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101708  Sterimol/B1: 2.06377  Sterimol/B2: 2.55522  Sterimol/B3: 5.763
  Sterimol/B4: 7.73953  Sterimol/L: 16.1455 
 
 Surface and Volume Properties
  Accessible surface: 562.837  Positive charged surface: 357.31  Negative charged surface: 205.527  Volume: 274.375
  Hydrophobic surface: 453.142  Hydrophilic surface: 109.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.