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COMGENEX-ZINC06835287

 MMsINC code: MMs01214138
Type: Neutral
Formula: C18H32N2O3
SMILES:   O1CC(N(C(=O)CC(C)C)C12CC(CCC2)C)C(=O)NCCC
InChI:   InChI=1/C18H32N2O3/c1-5-9-19-17(22)15-12-23-18(8-6-7-14(4)11-18)20(15)16(21)10-13(2)3/h13-15H,5-12H2,1-4H3,(H,19,22)/t14-,15+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=200.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.465 g/mol  logS: -3.93204  SlogP: 2.6925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109066  Sterimol/B1: 4.18986  Sterimol/B2: 4.20335  Sterimol/B3: 4.8787
  Sterimol/B4: 6.22539  Sterimol/L: 15.914 
 
 Surface and Volume Properties
  Accessible surface: 579.364  Positive charged surface: 442.459  Negative charged surface: 136.905  Volume: 333.25
  Hydrophobic surface: 459.913  Hydrophilic surface: 119.451
 
 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.