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PUBCHEM-ZINC04127970

 MMsINC code: MMs03093306
Type: Ionized
Formula: C9H12O4-2
SMILES:   O=C([O-])C1CC(CC(C1)C)C(=O)[O-]
InChI:   InChI=1/C9H14O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2/t5-,6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.40067  SlogP: -1.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320836  Sterimol/B1: 2.1295  Sterimol/B2: 2.35774  Sterimol/B3: 4.0213
  Sterimol/B4: 6.4499  Sterimol/L: 10.0065 
 
 Surface and Volume Properties
  Accessible surface: 352.592  Positive charged surface: 193.491  Negative charged surface: 159.101  Volume: 168.375
  Hydrophobic surface: 170.168  Hydrophilic surface: 182.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03093305
PUBCHEM-ZINC04127970