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COMGENEX-ZINC06835163

 MMsINC code: MMs01214035
Type: Neutral
Formula: C17H28N2O4
SMILES:   O1CC(N(C(=O)C2CC2)C12CCC(CC2)C)C(=O)NCCOC
InChI:   InChI=1/C17H28N2O4/c1-12-5-7-17(8-6-12)19(16(21)13-3-4-13)14(11-23-17)15(20)18-9-10-22-2/h12-14H,3-11H2,1-2H3,(H,18,20)/t12-,14-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.421 g/mol  logS: -2.61499  SlogP: 1.2928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814623  Sterimol/B1: 3.58854  Sterimol/B2: 3.74544  Sterimol/B3: 4.41982
  Sterimol/B4: 5.666  Sterimol/L: 16.4603 
 
 Surface and Volume Properties
  Accessible surface: 562.449  Positive charged surface: 449.755  Negative charged surface: 112.694  Volume: 319.75
  Hydrophobic surface: 465.781  Hydrophilic surface: 96.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.