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PUBCHEM-ZINC01529645

 MMsINC code: MMs02812971
Type: Neutral
Formula: C4H9O7P
SMILES:   P(OCC(=O)C(O)CO)(O)(O)=O
InChI:   InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-43.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.083 g/mol  logS: 0.89815  SlogP: -3.0522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0798198  Sterimol/B1: 2.56163  Sterimol/B2: 2.68361  Sterimol/B3: 3.66082
  Sterimol/B4: 4.16276  Sterimol/L: 12.1417 
 
 Surface and Volume Properties
  Accessible surface: 367.732  Positive charged surface: 210.566  Negative charged surface: 157.166  Volume: 145.5
  Hydrophobic surface: 80.2892  Hydrophilic surface: 287.4428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02812972
PUBCHEM-ZINC01529645