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IBS-ZINC00506976

 MMsINC code: MMs01742655
Type: Neutral
Formula: C9H16O3
SMILES:   OC(=O)C(C(C)C)CCC(=O)C
InChI:   InChI=1/C9H16O3/c1-6(2)8(9(11)12)5-4-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.12291  SlogP: 1.7124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0810934  Sterimol/B1: 1.99606  Sterimol/B2: 2.90986  Sterimol/B3: 2.96701
  Sterimol/B4: 6.67062  Sterimol/L: 12.0429 
 
 Surface and Volume Properties
  Accessible surface: 387.855  Positive charged surface: 261.013  Negative charged surface: 126.841  Volume: 178
  Hydrophobic surface: 238.602  Hydrophilic surface: 149.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01742656
IBS-ZINC00506976