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COMGENEX-ZINC06869307

 MMsINC code: MMs01217730
Type: Neutral
Formula: C17H30N2O3
SMILES:   O1CC(N(C(=O)CC)C12CCC(CC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C17H30N2O3/c1-5-13(4)18-16(21)14-11-22-17(19(14)15(20)6-2)9-7-12(3)8-10-17/h12-14H,5-11H2,1-4H3,(H,18,21)/t12-,13-,14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=189.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.438 g/mol  logS: -3.22881  SlogP: 2.4449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880858  Sterimol/B1: 3.16203  Sterimol/B2: 3.42317  Sterimol/B3: 4.21921
  Sterimol/B4: 6.99335  Sterimol/L: 15.1787 
 
 Surface and Volume Properties
  Accessible surface: 547.678  Positive charged surface: 411.851  Negative charged surface: 135.827  Volume: 317.125
  Hydrophobic surface: 431.729  Hydrophilic surface: 115.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.