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IBS-ZINC02429186

 MMsINC code: MMs01861180
Type: Neutral
Formula: C12H15O4P
SMILES:   P(O)(=O)(CCC(O)=O)C1Cc2c(C1)cccc2
InChI:   InChI=1/C12H15O4P/c13-12(14)5-6-17(15,16)11-7-9-3-1-2-4-10(9)8-11/h1-4,11H,5-8H2,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=18.4987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.222 g/mol  logS: -0.90264  SlogP: 0.82864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395761  Sterimol/B1: 3.1226  Sterimol/B2: 3.53706  Sterimol/B3: 4.23406
  Sterimol/B4: 4.23771  Sterimol/L: 15.7292 
 
 Surface and Volume Properties
  Accessible surface: 466.458  Positive charged surface: 275.079  Negative charged surface: 191.38  Volume: 228.875
  Hydrophobic surface: 304.595  Hydrophilic surface: 161.863
 
 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


MMs01861181
IBS-ZINC02429186