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NCID-ZINC01673627

 MMsINC code: MMs02309470
Type: Ionized
Formula: C4H9O4P-2
SMILES:   P(OC(CC)C)(=O)([O-])[O-]
InChI:   InChI=1/C4H11O4P/c1-3-4(2)8-9(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)/p-2/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.75006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.086 g/mol  logS: -0.17481  SlogP: -1.44  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191309  Sterimol/B1: 2.65392  Sterimol/B2: 3.08891  Sterimol/B3: 3.10194
  Sterimol/B4: 5.10213  Sterimol/L: 9.2043 
 
 Surface and Volume Properties
  Accessible surface: 313.259  Positive charged surface: 158.007  Negative charged surface: 155.251  Volume: 127.375
  Hydrophobic surface: 153.035  Hydrophilic surface: 160.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02309469
NCID-ZINC01673627