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PUBCHEM-ZINC05837443

 MMsINC code: MMs03408775
Type: Ionized
Formula: C8H13O3-
SMILES:   O=C(C(CCC)C(=O)[O-])CC
InChI:   InChI=1/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.55078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.189 g/mol  logS: -1.50144  SlogP: 0.1317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0765802  Sterimol/B1: 2.79817  Sterimol/B2: 2.94244  Sterimol/B3: 3.42872
  Sterimol/B4: 5.02265  Sterimol/L: 12.3748 
 
 Surface and Volume Properties
  Accessible surface: 365.763  Positive charged surface: 226.067  Negative charged surface: 139.696  Volume: 160.375
  Hydrophobic surface: 222.491  Hydrophilic surface: 143.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03408774
PUBCHEM-ZINC05837443