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SIAL-ZINC04530243

 MMsINC code: MMs03917495
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)=74.7611 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: 0.199415  Sterimol/B1: 2.38657  Sterimol/B2: 2.98504  Sterimol/B3: 7.48557
  Sterimol/B4: 8.04431  Sterimol/L: 14.9673 
 
 Surface and Volume Properties
  Accessible surface: 590.508  Positive charged surface: 277.761  Negative charged surface: 312.747  Volume: 317
  Hydrophobic surface: 407.568  Hydrophilic surface: 182.94
 
 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.