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COMGENEX-ZINC06776781

 MMsINC code: MMs01209044
Type: Neutral
Formula: C18H32N2O3
SMILES:   O1CC(N(C(=O)CC(C)C)C12CC(CCC2)C)C(=O)NC(C)C
InChI:   InChI=1/C18H32N2O3/c1-12(2)9-16(21)20-15(17(22)19-13(3)4)11-23-18(20)8-6-7-14(5)10-18/h12-15H,6-11H2,1-5H3,(H,19,22)/t14-,15-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.465 g/mol  logS: -4.05748  SlogP: 2.6909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187125  Sterimol/B1: 2.17491  Sterimol/B2: 3.63284  Sterimol/B3: 6.66166
  Sterimol/B4: 7.49043  Sterimol/L: 13.9146 
 
 Surface and Volume Properties
  Accessible surface: 574.539  Positive charged surface: 432.212  Negative charged surface: 142.327  Volume: 332.875
  Hydrophobic surface: 441.727  Hydrophilic surface: 132.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.