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NCID-ZINC01674784

 MMsINC code: MMs02310240
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/h4,6H,2H2,1H3,(H2,7,8,9)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-52.2077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.084 g/mol  logS: 0.68825  SlogP: -2.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850136  Sterimol/B1: 2.40331  Sterimol/B2: 3.03449  Sterimol/B3: 3.34821
  Sterimol/B4: 4.92997  Sterimol/L: 11.5045 
 
 Surface and Volume Properties
  Accessible surface: 349.636  Positive charged surface: 189.113  Negative charged surface: 160.523  Volume: 141.625
  Hydrophobic surface: 116.204  Hydrophilic surface: 233.432
 
 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


MMs02310241
NCID-ZINC01674784