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COMGENEX-ZINC04716800

 MMsINC code: MMs01154540
Type: Neutral
Formula: C16H26N2O3
SMILES:   o1cc(cc1)C(=O)N(CC(C)C)CCC(=O)NC(CC)C
InChI:   InChI=1/C16H26N2O3/c1-5-13(4)17-15(19)6-8-18(10-12(2)3)16(20)14-7-9-21-11-14/h7,9,11-13H,5-6,8,10H2,1-4H3,(H,17,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=76.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -2.6651  SlogP: 2.6826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614771  Sterimol/B1: 2.44107  Sterimol/B2: 2.9589  Sterimol/B3: 3.90922
  Sterimol/B4: 9.51072  Sterimol/L: 14.4502 
 
 Surface and Volume Properties
  Accessible surface: 573.052  Positive charged surface: 363.472  Negative charged surface: 209.58  Volume: 303.25
  Hydrophobic surface: 425.747  Hydrophilic surface: 147.305
 
 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.