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PUBCHEM-ZINC06371578

 MMsINC code: MMs03689868
Type: Ionized
Formula: C10H12O3P-
SMILES:   P(=O)(CC(=O)[O-])(CC)c1ccccc1
InChI:   InChI=1/C10H13O3P/c1-2-14(13,8-10(11)12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)/p-1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.5151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.177 g/mol  logS: -1.50962  SlogP: -0.6254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217196  Sterimol/B1: 2.34956  Sterimol/B2: 3.28424  Sterimol/B3: 4.16777
  Sterimol/B4: 6.38197  Sterimol/L: 11.3234 
 
 Surface and Volume Properties
  Accessible surface: 404.759  Positive charged surface: 211.109  Negative charged surface: 193.65  Volume: 198
  Hydrophobic surface: 276.897  Hydrophilic surface: 127.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03689867
PUBCHEM-ZINC06371578