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CHEMBRIDGE-ZINC00439298

 MMsINC code: MMs00615544
Type: Ionized
Formula: C12H17NO3P-
SMILES:   P(=O)([O-])(CCc1ccccc1)CN(C(=O)C)C
InChI:   InChI=1/C12H18NO3P/c1-11(14)13(2)10-17(15,16)9-8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=36.0182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.246 g/mol  logS: -0.69197  SlogP: 0.23307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489385  Sterimol/B1: 2.92844  Sterimol/B2: 3.10224  Sterimol/B3: 3.63234
  Sterimol/B4: 4.86847  Sterimol/L: 15.8766 
 
 Surface and Volume Properties
  Accessible surface: 491.478  Positive charged surface: 294.084  Negative charged surface: 197.394  Volume: 245.5
  Hydrophobic surface: 396.29  Hydrophilic surface: 95.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00615543
CHEMBRIDGE-ZINC00439298