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IBS-ZINC01243163

 MMsINC code: MMs01763362
Type: Neutral
Formula: C7H9O5P
SMILES:   [PH](O)(=O)C(Cc1occc1)C(O)=O
InChI:   InChI=1/C7H9O5P/c8-7(9)6(13(10)11)4-5-2-1-3-12-5/h1-3,6,13H,4H2,(H,8,9)(H,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-15.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.118 g/mol  logS: -1.19975  SlogP: -0.32793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13612  Sterimol/B1: 2.6891  Sterimol/B2: 3.36023  Sterimol/B3: 3.82692
  Sterimol/B4: 3.94433  Sterimol/L: 11.1365 
 
 Surface and Volume Properties
  Accessible surface: 359.977  Positive charged surface: 180.451  Negative charged surface: 179.526  Volume: 166.625
  Hydrophobic surface: 197.353  Hydrophilic surface: 162.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01763363
IBS-ZINC01243163