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ENAMINE-ZINC03205961

 MMsINC code: MMs01305928
Type: Neutral
Formula: C10H12NO4P
SMILES:   P(OCC)(=O)(C(C(=O)c1occc1)C#N)C
InChI:   InChI=1/C10H12NO4P/c1-3-15-16(2,13)9(7-11)10(12)8-5-4-6-14-8/h4-6,9H,3H2,1-2H3/t9-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=1.95471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.183 g/mol  logS: -1.91222  SlogP: 1.22868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665164  Sterimol/B1: 2.6774  Sterimol/B2: 3.61908  Sterimol/B3: 4.75335
  Sterimol/B4: 5.38666  Sterimol/L: 14.8023 
 
 Surface and Volume Properties
  Accessible surface: 450.889  Positive charged surface: 239.257  Negative charged surface: 211.632  Volume: 216.375
  Hydrophobic surface: 293.929  Hydrophilic surface: 156.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.