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NCID-ZINC01868396

 MMsINC code: MMs02375571
Type: Neutral
Formula: C10H18O2
SMILES:   O=C(C(C=O)C)CCC(CC)C
InChI:   InChI=1/C10H18O2/c1-4-8(2)5-6-10(12)9(3)7-11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.30814  SlogP: 2.2168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683394  Sterimol/B1: 2.69544  Sterimol/B2: 3.12455  Sterimol/B3: 3.20334
  Sterimol/B4: 3.72516  Sterimol/L: 13.2751 
 
 Surface and Volume Properties
  Accessible surface: 408.36  Positive charged surface: 278.414  Negative charged surface: 129.946  Volume: 188.75
  Hydrophobic surface: 265.031  Hydrophilic surface: 143.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02375574
NCID-ZINC01868396


MMs02375572
NCID-ZINC01868396


MMs02375573
NCID-ZINC01868396


MMs02375575
NCID-ZINC01868396