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NCID-ZINC05706575

 MMsINC code: MMs02487285
Type: Neutral
Formula: C11H15N2O6P
SMILES:   P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(=O)C
InChI:   InChI=1/C11H15N2O6P/c1-6-4-13(11(15)12-10(6)14)9-3-7-8(18-9)5-17-20(2,16)19-7/h4,7-9H,3,5H2,1-2H3,(H,12,14,15)/t7-,8+,9+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.223 g/mol  logS: -0.86767  SlogP: -0.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900829  Sterimol/B1: 2.18894  Sterimol/B2: 3.67543  Sterimol/B3: 3.82896
  Sterimol/B4: 6.81863  Sterimol/L: 14.5294 
 
 Surface and Volume Properties
  Accessible surface: 483.003  Positive charged surface: 298.984  Negative charged surface: 184.02  Volume: 244.75
  Hydrophobic surface: 279.659  Hydrophilic surface: 203.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.