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NCID-ZINC01621243

 MMsINC code: MMs02269188
Type: Ionized
Formula: C10H19O3-
SMILES:   OC(CC(CC(C)(C)C)C)C(=O)[O-]
InChI:   InChI=1/C10H20O3/c1-7(6-10(2,3)4)5-8(11)9(12)13/h7-8,11H,5-6H2,1-4H3,(H,12,13)/p-1/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.259 g/mol  logS: -3.26459  SlogP: 0.5596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135913  Sterimol/B1: 1.969  Sterimol/B2: 3.27473  Sterimol/B3: 3.40356
  Sterimol/B4: 5.73708  Sterimol/L: 12.6503 
 
 Surface and Volume Properties
  Accessible surface: 403.573  Positive charged surface: 259.031  Negative charged surface: 144.542  Volume: 201.375
  Hydrophobic surface: 226.881  Hydrophilic surface: 176.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02269187
NCID-ZINC01621243