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COMGENEX-ZINC06682250

 MMsINC code: MMs01180410
Type: Neutral
Formula: C17H26N2O4
SMILES:   O1CCCC1CN(C(=O)c1ccoc1)CCC(=O)NC(CC)C
InChI:   InChI=1/C17H26N2O4/c1-3-13(2)18-16(20)6-8-19(11-15-5-4-9-23-15)17(21)14-7-10-22-12-14/h7,10,12-13,15H,3-6,8-9,11H2,1-2H3,(H,18,20)/t13-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=85.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.405 g/mol  logS: -2.62937  SlogP: 2.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580948  Sterimol/B1: 2.05071  Sterimol/B2: 2.67074  Sterimol/B3: 4.03888
  Sterimol/B4: 9.45097  Sterimol/L: 15.8406 
 
 Surface and Volume Properties
  Accessible surface: 599.574  Positive charged surface: 401.957  Negative charged surface: 197.617  Volume: 320
  Hydrophobic surface: 481.958  Hydrophilic surface: 117.616
 
 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.