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ALFAAESAR-ZINC02032942

 MMsINC code: MMs00022419
Type: Neutral
Formula: C9H18O
SMILES:   O=C(CCC(CCC)C)C
InChI:   InChI=1/C9H18O/c1-4-5-8(2)6-7-9(3)10/h8H,4-7H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.71448  SlogP: 2.7918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0649861  Sterimol/B1: 2.81093  Sterimol/B2: 2.96355  Sterimol/B3: 3.02008
  Sterimol/B4: 4.22241  Sterimol/L: 13.2534 
 
 Surface and Volume Properties
  Accessible surface: 378.514  Positive charged surface: 272.427  Negative charged surface: 106.088  Volume: 171.875
  Hydrophobic surface: 299.344  Hydrophilic surface: 79.17
 
 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.