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NCID-ZINC04808196

 MMsINC code: MMs02409174
Type: Neutral
Formula: C17H24O4
SMILES:   O1CC12C1OC3C=C(CCC3(C)C2(C)C(OC(=O)C)C1)C
InChI:   InChI=1/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15-,16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -2.87804  SlogP: 2.6109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.255715  Sterimol/B1: 2.7757  Sterimol/B2: 3.61432  Sterimol/B3: 4.35138
  Sterimol/B4: 6.98155  Sterimol/L: 13.7522 
 
 Surface and Volume Properties
  Accessible surface: 492.797  Positive charged surface: 313.491  Negative charged surface: 179.306  Volume: 284.375
  Hydrophobic surface: 386.241  Hydrophilic surface: 106.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.