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NCID-ZINC01733211

 MMsINC code: MMs02355721
Type: Neutral
Formula: C11H15O3P
SMILES:   P(=O)(C(C)C)(CC(O)=O)c1ccccc1
InChI:   InChI=1/C11H15O3P/c1-9(2)15(14,8-11(12)13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=20.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.212 g/mol  logS: -1.57638  SlogP: 1.0978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166509  Sterimol/B1: 2.41118  Sterimol/B2: 3.16464  Sterimol/B3: 4.1078
  Sterimol/B4: 6.53939  Sterimol/L: 12.4127 
 
 Surface and Volume Properties
  Accessible surface: 419.646  Positive charged surface: 244.007  Negative charged surface: 175.639  Volume: 216.375
  Hydrophobic surface: 285.266  Hydrophilic surface: 134.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02355722
NCID-ZINC01733211