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NCID-ZINC01863481

 MMsINC code: MMs02374552
Type: Neutral
Formula: C9H11O4P
SMILES:   P(O)(O)(=O)C(O)\C=C\c1ccccc1
InChI:   InChI=1/C9H11O4P/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8/h1-7,9-10H,(H2,11,12,13)/b7-6+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=20.3591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.157 g/mol  logS: -0.87293  SlogP: 0.1257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661207  Sterimol/B1: 3.42858  Sterimol/B2: 3.59463  Sterimol/B3: 3.88958
  Sterimol/B4: 4.41201  Sterimol/L: 13.3189 
 
 Surface and Volume Properties
  Accessible surface: 412.213  Positive charged surface: 204.377  Negative charged surface: 207.836  Volume: 186.625
  Hydrophobic surface: 234.966  Hydrophilic surface: 177.247
 
 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: no related molecules available.