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NCID-ZINC01768435

 MMsINC code: MMs02370548
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(C)C)C(=O)C(CCC)C
InChI:   InChI=1/C9H18O2/c1-5-6-8(4)9(10)11-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.09447  SlogP: 2.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10033  Sterimol/B1: 2.53381  Sterimol/B2: 3.32382  Sterimol/B3: 3.72201
  Sterimol/B4: 4.47335  Sterimol/L: 13.2474 
 
 Surface and Volume Properties
  Accessible surface: 401.01  Positive charged surface: 290.64  Negative charged surface: 110.37  Volume: 182
  Hydrophobic surface: 290.759  Hydrophilic surface: 110.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.