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SIAL-ZINC03122406

 MMsINC code: MMs03915167
Type: Neutral
Formula: C10H20O3
SMILES:   O(C(COCCC)C)C(=O)C(C)C
InChI:   InChI=1/C10H20O3/c1-5-6-12-7-9(4)13-10(11)8(2)3/h8-9H,5-7H2,1-4H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -1.40844  SlogP: 2.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846534  Sterimol/B1: 2.89584  Sterimol/B2: 3.19268  Sterimol/B3: 3.41871
  Sterimol/B4: 5.53697  Sterimol/L: 14.1024 
 
 Surface and Volume Properties
  Accessible surface: 458.033  Positive charged surface: 349.078  Negative charged surface: 108.955  Volume: 208
  Hydrophobic surface: 350.949  Hydrophilic surface: 107.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.