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IBS-ZINC04872013

 MMsINC code: MMs01904325
Type: Neutral
Formula: C10H13O4P
SMILES:   P(O)(=O)(Cc1ccccc1)CCC(O)=O
InChI:   InChI=1/C10H13O4P/c11-10(12)6-7-15(13,14)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=20.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.184 g/mol  logS: -0.6573  SlogP: 1.1279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660269  Sterimol/B1: 2.42019  Sterimol/B2: 3.6099  Sterimol/B3: 3.69788
  Sterimol/B4: 3.81175  Sterimol/L: 14.971 
 
 Surface and Volume Properties
  Accessible surface: 433.363  Positive charged surface: 246.464  Negative charged surface: 186.899  Volume: 206.875
  Hydrophobic surface: 274.864  Hydrophilic surface: 158.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01904326
IBS-ZINC04872013