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COMGENEX-ZINC06835281

 MMsINC code: MMs01214133
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.181 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: 0.106025  Sterimol/B1: 2.48492  Sterimol/B2: 4.37171  Sterimol/B3: 5.87582
  Sterimol/B4: 7.03752  Sterimol/L: 16.0994 
 
 Surface and Volume Properties
  Accessible surface: 605.186  Positive charged surface: 491.015  Negative charged surface: 114.171  Volume: 343.875
  Hydrophobic surface: 506.298  Hydrophilic surface: 98.888
 
 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.