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PUBCHEM-ZINC03159941

 MMsINC code: MMs03003157
Type: Neutral
Formula: C12H17O3P
SMILES:   P(=O)(CCCC)(CC(O)=O)c1ccccc1
InChI:   InChI=1/C12H17O3P/c1-2-3-9-16(15,10-12(13)14)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=11.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.239 g/mol  logS: -1.96616  SlogP: 1.4895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891219  Sterimol/B1: 3.39692  Sterimol/B2: 3.46066  Sterimol/B3: 4.14884
  Sterimol/B4: 5.67707  Sterimol/L: 13.9167 
 
 Surface and Volume Properties
  Accessible surface: 466.21  Positive charged surface: 286.076  Negative charged surface: 180.134  Volume: 234
  Hydrophobic surface: 336.495  Hydrophilic surface: 129.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03003158
PUBCHEM-ZINC03159941