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PUBCHEM-ZINC03649919

 MMsINC code: MMs03033650
Type: Ionized
Formula: C7H13O3-
SMILES:   OC(CC(C)C)CC(=O)[O-]
InChI:   InChI=1/C7H14O3/c1-5(2)3-6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.05593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.178 g/mol  logS: -1.08563  SlogP: -0.4666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134408  Sterimol/B1: 2.37362  Sterimol/B2: 3.0039  Sterimol/B3: 3.278
  Sterimol/B4: 4.42925  Sterimol/L: 11.4049 
 
 Surface and Volume Properties
  Accessible surface: 336.055  Positive charged surface: 212.757  Negative charged surface: 123.298  Volume: 147.625
  Hydrophobic surface: 183.319  Hydrophilic surface: 152.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03033649
PUBCHEM-ZINC03649919