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IFLAB-ZINC02692989

 MMsINC code: MMs01994229
Type: Neutral
Formula: C21H30O3
SMILES:   O1C2=C(C(C3=C1CC(CC3=O)(C)C)CCCC)C(=O)CC(C2)(C)C
InChI:   InChI=1/C21H30O3/c1-6-7-8-13-18-14(22)9-20(2,3)11-16(18)24-17-12-21(4,5)10-15(23)19(13)17/h13H,6-12H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -6.13765  SlogP: 5.1094  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11896  Sterimol/B1: 2.30665  Sterimol/B2: 3.48719  Sterimol/B3: 3.52411
  Sterimol/B4: 10.0484  Sterimol/L: 14.0639 
 
 Surface and Volume Properties
  Accessible surface: 580.877  Positive charged surface: 407.397  Negative charged surface: 173.48  Volume: 341.375
  Hydrophobic surface: 443.804  Hydrophilic surface: 137.073
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.