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NCID-ZINC01686565

 MMsINC code: MMs02319459
Type: Ionized
Formula: C11H21O2-
SMILES:   O=C([O-])C(CC(C)C)(CC(C)C)C
InChI:   InChI=1/C11H22O2/c1-8(2)6-11(5,10(12)13)7-9(3)4/h8-9H,6-7H2,1-5H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.287 g/mol  logS: -3.55082  SlogP: 1.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140632  Sterimol/B1: 3.24138  Sterimol/B2: 3.5346  Sterimol/B3: 4.01755
  Sterimol/B4: 4.87816  Sterimol/L: 12.3324 
 
 Surface and Volume Properties
  Accessible surface: 404.041  Positive charged surface: 272.892  Negative charged surface: 131.149  Volume: 213
  Hydrophobic surface: 272.879  Hydrophilic surface: 131.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02319458
NCID-ZINC01686565