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NCID-ZINC04430042

 MMsINC code: MMs02387998
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=O)\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)/b8-7+,11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -5.00159  SlogP: 4.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124224  Sterimol/B1: 2.33856  Sterimol/B2: 2.4743  Sterimol/B3: 4.53128
  Sterimol/B4: 6.81025  Sterimol/L: 14.3317 
 
 Surface and Volume Properties
  Accessible surface: 468.06  Positive charged surface: 315.874  Negative charged surface: 152.186  Volume: 252.875
  Hydrophobic surface: 341.81  Hydrophilic surface: 126.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02387999
NCID-ZINC04430042