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NCID-ZINC01593061

 MMsINC code: MMs02247393
Type: Ionized
Formula: C13H23O3-
SMILES:   OC1(CCCCC1)C(C(C(C)C)C)C(=O)[O-]
InChI:   InChI=1/C13H24O3/c1-9(2)10(3)11(12(14)15)13(16)7-5-4-6-8-13/h9-11,16H,4-8H2,1-3H3,(H,14,15)/p-1/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.324 g/mol  logS: -3.26  SlogP: 1.3398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180758  Sterimol/B1: 2.91983  Sterimol/B2: 3.39426  Sterimol/B3: 4.49297
  Sterimol/B4: 5.51161  Sterimol/L: 12.8064 
 
 Surface and Volume Properties
  Accessible surface: 438.049  Positive charged surface: 304.838  Negative charged surface: 133.211  Volume: 243.375
  Hydrophobic surface: 312.315  Hydrophilic surface: 125.734
 
 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:


MMs02247392
NCID-ZINC01593061