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NCID-ZINC01587841

 MMsINC code: MMs02243537
Type: Neutral
Formula: C10H18O2
SMILES:   OC(C(CCCC(C)=C)C)C=O
InChI:   InChI=1/C10H18O2/c1-8(2)5-4-6-9(3)10(12)7-11/h7,9-10,12H,1,4-6H2,2-3H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.18998  SlogP: 1.9287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104186  Sterimol/B1: 2.17518  Sterimol/B2: 2.56766  Sterimol/B3: 4.13235
  Sterimol/B4: 4.54616  Sterimol/L: 13.2624 
 
 Surface and Volume Properties
  Accessible surface: 409.061  Positive charged surface: 273.508  Negative charged surface: 135.552  Volume: 192.375
  Hydrophobic surface: 267.757  Hydrophilic surface: 141.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.