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PUBCHEM-ZINC05760710

 MMsINC code: MMs03374044
Type: Ionized
Formula: C9H15O4-
SMILES:   O(C(C)C)C(=O)CCCCC(=O)[O-]
InChI:   InChI=1/C9H16O4/c1-7(2)13-9(12)6-4-3-5-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.34681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.215 g/mol  logS: -1.0768  SlogP: 0.2483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0487259  Sterimol/B1: 2.3331  Sterimol/B2: 2.52636  Sterimol/B3: 3.53064
  Sterimol/B4: 4.58242  Sterimol/L: 15.0566 
 
 Surface and Volume Properties
  Accessible surface: 427.996  Positive charged surface: 280.129  Negative charged surface: 147.866  Volume: 186.625
  Hydrophobic surface: 256.805  Hydrophilic surface: 171.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03374043
PUBCHEM-ZINC05760710