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PUBCHEM-ZINC02963287

 MMsINC code: MMs02968110
Type: Neutral
Formula: C13H22O3
SMILES:   O(C(C(=O)C(C(=O)C(C)C)CC=C)(C)C)C
InChI:   InChI=1/C13H22O3/c1-7-8-10(11(14)9(2)3)12(15)13(4,5)16-6/h7,9-10H,1,8H2,2-6H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=46.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.316 g/mol  logS: -2.22273  SlogP: 2.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184348  Sterimol/B1: 2.22627  Sterimol/B2: 3.42246  Sterimol/B3: 4.32095
  Sterimol/B4: 6.78173  Sterimol/L: 11.8242 
 
 Surface and Volume Properties
  Accessible surface: 454.531  Positive charged surface: 307.595  Negative charged surface: 146.936  Volume: 246.75
  Hydrophobic surface: 313.186  Hydrophilic surface: 141.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02968111
PUBCHEM-ZINC02963287


MMs02968113
PUBCHEM-ZINC02963287


MMs02968112
PUBCHEM-ZINC02963287


MMs02968114
PUBCHEM-ZINC02963287