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COMGENEX-ZINC04407900

 MMsINC code: MMs01136892
Type: Neutral
Formula: C17H28N2O3
SMILES:   o1cc(cc1)C(=O)N(C(CC)C)CCC(=O)NCCCCC
InChI:   InChI=1/C17H28N2O3/c1-4-6-7-10-18-16(20)8-11-19(14(3)5-2)17(21)15-9-12-22-13-15/h9,12-14H,4-8,10-11H2,1-3H3,(H,18,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -3.49377  SlogP: 3.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520043  Sterimol/B1: 3.35957  Sterimol/B2: 4.05034  Sterimol/B3: 4.54026
  Sterimol/B4: 7.18363  Sterimol/L: 18.0271 
 
 Surface and Volume Properties
  Accessible surface: 608.169  Positive charged surface: 397.9  Negative charged surface: 210.269  Volume: 320.5
  Hydrophobic surface: 463.181  Hydrophilic surface: 144.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.