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NCID-ZINC01698214

 MMsINC code: MMs02328576
Type: Neutral
Formula: C4H9O6P
SMILES:   P(OCC(=O)C(O)C)(O)(O)=O
InChI:   InChI=1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-48.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.084 g/mol  logS: 0.3684  SlogP: -2.0246  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0774671  Sterimol/B1: 2.21521  Sterimol/B2: 3.06331  Sterimol/B3: 3.463
  Sterimol/B4: 4.12569  Sterimol/L: 11.7047 
 
 Surface and Volume Properties
  Accessible surface: 355.866  Positive charged surface: 196.444  Negative charged surface: 159.422  Volume: 142.25
  Hydrophobic surface: 93.7166  Hydrophilic surface: 262.1494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02328577
NCID-ZINC01698214