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NCID-ZINC04783363

 MMsINC code: MMs02405841
Type: Neutral
Formula: C10H16O2
SMILES:   O(CC)C=1CC(CC(=O)C=1)(C)C
InChI:   InChI=1/C10H16O2/c1-4-12-9-5-8(11)6-10(2,3)7-9/h5H,4,6-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.98622  SlogP: 2.2959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130877  Sterimol/B1: 2.91762  Sterimol/B2: 3.26252  Sterimol/B3: 3.47084
  Sterimol/B4: 5.53649  Sterimol/L: 12.0124 
 
 Surface and Volume Properties
  Accessible surface: 380.254  Positive charged surface: 255.635  Negative charged surface: 124.62  Volume: 181.125
  Hydrophobic surface: 272.124  Hydrophilic surface: 108.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.