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COMGENEX-ZINC06735637

 MMsINC code: MMs01197844
Type: Neutral
Formula: C17H28N2O3
SMILES:   O1CC(N(C(=O)C2CC2)C12CCC(CC2)C)C(=O)NC(C)C
InChI:   InChI=1/C17H28N2O3/c1-11(2)18-15(20)14-10-22-17(8-6-12(3)7-9-17)19(14)16(21)13-4-5-13/h11-14H,4-10H2,1-3H3,(H,18,20)/t12-,14-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -3.12677  SlogP: 2.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131355  Sterimol/B1: 3.08479  Sterimol/B2: 4.38168  Sterimol/B3: 4.69189
  Sterimol/B4: 5.45855  Sterimol/L: 14.8022 
 
 Surface and Volume Properties
  Accessible surface: 546.746  Positive charged surface: 399.672  Negative charged surface: 147.075  Volume: 312
  Hydrophobic surface: 413.907  Hydrophilic surface: 132.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.