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COMGENEX-ZINC06688185

 MMsINC code: MMs01183038
Type: Ionized
Formula: C19H25N2O6-
SMILES:   O1CC(N(C(=O)c2occc2)C12CCN(CC2)C(=O)CC(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C19H26N2O6/c1-18(2,3)11-15(22)20-8-6-19(7-9-20)21(13(12-27-19)17(24)25)16(23)14-5-4-10-26-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,24,25)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=56.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.417 g/mol  logS: -4.15407  SlogP: 0.6254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808586  Sterimol/B1: 2.96652  Sterimol/B2: 3.67421  Sterimol/B3: 4.80391
  Sterimol/B4: 6.0844  Sterimol/L: 16.8241 
 
 Surface and Volume Properties
  Accessible surface: 607.377  Positive charged surface: 397.112  Negative charged surface: 210.264  Volume: 352.75
  Hydrophobic surface: 454.214  Hydrophilic surface: 153.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01183037
COMGENEX-ZINC06688185