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ASINEX-ZINC04663538

 MMsINC code: MMs00358421
Type: Neutral
Formula: C14H20ClN2O5P
SMILES:   Cl\C(\P(OC(C)C)(OC(C)C)=O)=C\Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H20ClN2O5P/c1-10(2)21-23(20,22-11(3)4)14(15)9-16-12-5-7-13(8-6-12)17(18)19/h5-11,16H,1-4H3/b14-9+

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Potential Energy
Epot(MMFF94)=77.2701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.75 g/mol  logS: -4.46061  SlogP: 4.1262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730662  Sterimol/B1: 2.5625  Sterimol/B2: 3.12789  Sterimol/B3: 4.88494
  Sterimol/B4: 7.89088  Sterimol/L: 17.3673 
 
 Surface and Volume Properties
  Accessible surface: 601.941  Positive charged surface: 281.178  Negative charged surface: 320.763  Volume: 316.625
  Hydrophobic surface: 408.176  Hydrophilic surface: 193.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.