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PUBCHEM-ZINC05160992

 MMsINC code: MMs03216487
Type: Neutral
Formula: C17H24O3
SMILES:   O(\C=C\C(=C/CC1C(CCCC1=C)(C)C)\C=O)C(=O)C
InChI:   InChI=1/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7-/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.376 g/mol  logS: -4.73995  SlogP: 3.9611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0581271  Sterimol/B1: 3.09366  Sterimol/B2: 3.92491  Sterimol/B3: 4.12255
  Sterimol/B4: 5.00783  Sterimol/L: 16.8115 
 
 Surface and Volume Properties
  Accessible surface: 535.233  Positive charged surface: 333.911  Negative charged surface: 201.323  Volume: 291.5
  Hydrophobic surface: 374.061  Hydrophilic surface: 161.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.