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COMGENEX-ZINC06835278

 MMsINC code: MMs01214132
Type: Neutral
Formula: C18H32N2O4
SMILES:   O1CC(N(C(=O)CC(C)C)C12CC(CCC2)C)C(=O)NCCOC
InChI:   InChI=1/C18H32N2O4/c1-13(2)10-16(21)20-15(17(22)19-8-9-23-4)12-24-18(20)7-5-6-14(3)11-18/h13-15H,5-12H2,1-4H3,(H,19,22)/t14-,15-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.464 g/mol  logS: -3.5457  SlogP: 1.9289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129762  Sterimol/B1: 2.27537  Sterimol/B2: 3.37992  Sterimol/B3: 6.51579
  Sterimol/B4: 7.89692  Sterimol/L: 15.5482 
 
 Surface and Volume Properties
  Accessible surface: 608.356  Positive charged surface: 493.489  Negative charged surface: 114.867  Volume: 340.875
  Hydrophobic surface: 504.222  Hydrophilic surface: 104.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.