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NCID-ZINC04783333

 MMsINC code: MMs02405808
Type: Neutral
Formula: C19H36O2
SMILES:   O(C(CCC1C(C)C(CC1C(C)C)CC)C)C(=O)CCC
InChI:   InChI=1/C19H36O2/c1-7-9-19(20)21-14(5)10-11-17-15(6)16(8-2)12-18(17)13(3)4/h13-18H,7-12H2,1-6H3/t14-,15-,16-,17-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.495 g/mol  logS: -7.14463  SlogP: 5.4528  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270504  Sterimol/B1: 3.70662  Sterimol/B2: 3.812  Sterimol/B3: 6.15541
  Sterimol/B4: 7.3623  Sterimol/L: 13.9072 
 
 Surface and Volume Properties
  Accessible surface: 604.391  Positive charged surface: 454.247  Negative charged surface: 150.144  Volume: 340
  Hydrophobic surface: 468.583  Hydrophilic surface: 135.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.