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COMGENEX-ZINC06835172

 MMsINC code: MMs01214044
Type: Neutral
Formula: C17H28N2O3
SMILES:   O1CC(N(C(=O)C2CC2)C12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C17H28N2O3/c1-3-10-18-15(20)14-11-22-17(8-6-12(2)7-9-17)19(14)16(21)13-4-5-13/h12-14H,3-11H2,1-2H3,(H,18,20)/t12-,14-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=48.0924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -3.00133  SlogP: 2.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118114  Sterimol/B1: 2.73524  Sterimol/B2: 3.07525  Sterimol/B3: 4.77125
  Sterimol/B4: 8.60618  Sterimol/L: 15.9561 
 
 Surface and Volume Properties
  Accessible surface: 581.361  Positive charged surface: 438.922  Negative charged surface: 142.44  Volume: 317.75
  Hydrophobic surface: 453.058  Hydrophilic surface: 128.303
 
 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.