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PUBCHEM-ZINC01529714

 MMsINC code: MMs02813015
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/h4-5,7H,1-2H2,(H2,8,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-39.6953 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: 0.0752266  Sterimol/B1: 3.14816  Sterimol/B2: 3.3474  Sterimol/B3: 3.79817
  Sterimol/B4: 3.82443  Sterimol/L: 12.2148 
 
 Surface and Volume Properties
  Accessible surface: 369.296  Positive charged surface: 212.224  Negative charged surface: 157.072  Volume: 147.375
  Hydrophobic surface: 80.8762  Hydrophilic surface: 288.4198
 
 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


MMs02813016
PUBCHEM-ZINC01529714