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CHEMBLOCK-ZINC04481057

 MMsINC code: MMs00553227
Type: Neutral
Formula: C10H13O5P
SMILES:   P(O)(=O)(C(O)c1ccccc1)CCC(O)=O
InChI:   InChI=1/C10H13O5P/c11-9(12)6-7-16(14,15)10(13)8-4-2-1-3-5-8/h1-5,10,13H,6-7H2,(H,11,12)(H,14,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=44.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.183 g/mol  logS: -0.33549  SlogP: 0.4479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736092  Sterimol/B1: 2.53794  Sterimol/B2: 3.58558  Sterimol/B3: 3.78006
  Sterimol/B4: 4.06987  Sterimol/L: 14.9855 
 
 Surface and Volume Properties
  Accessible surface: 439.358  Positive charged surface: 239.509  Negative charged surface: 199.849  Volume: 212.5
  Hydrophobic surface: 248.64  Hydrophilic surface: 190.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00553228
CHEMBLOCK-ZINC04481057