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NCID-ZINC01717466

 MMsINC code: MMs02342894
Type: Neutral
Formula: C14H13O4P
SMILES:   P(O)(=O)(C(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H13O4P/c15-14(16)13(11-7-3-1-4-8-11)19(17,18)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)(H,17,18)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=46.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.228 g/mol  logS: -2.59924  SlogP: 1.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953514  Sterimol/B1: 3.26063  Sterimol/B2: 3.65051  Sterimol/B3: 4.56805
  Sterimol/B4: 4.75345  Sterimol/L: 14.6689 
 
 Surface and Volume Properties
  Accessible surface: 473.458  Positive charged surface: 234.916  Negative charged surface: 238.542  Volume: 249.625
  Hydrophobic surface: 345.237  Hydrophilic surface: 128.221
 
 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


MMs02342895
NCID-ZINC01717466