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PUBCHEM-ZINC03869933

 MMsINC code: MMs03079075
Type: Neutral
Formula: C3H7O7P
SMILES:   P(OCC(O)C(O)=O)(O)(O)=O
InChI:   InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-56.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.056 g/mol  logS: 1.03112  SlogP: -2.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101655  Sterimol/B1: 2.99574  Sterimol/B2: 3.30804  Sterimol/B3: 3.44655
  Sterimol/B4: 3.72846  Sterimol/L: 10.9737 
 
 Surface and Volume Properties
  Accessible surface: 341.733  Positive charged surface: 183.834  Negative charged surface: 157.899  Volume: 129.25
  Hydrophobic surface: 47.0472  Hydrophilic surface: 294.6858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03079076
PUBCHEM-ZINC03869933