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MICROSOURCE-ZINC03984025

 MMsINC code: MMs02189693
Type: Neutral
Formula: C15H26N2O2
SMILES:   OC(=O)C1CC(CN2C1CCCC2)C1NCCCC1
InChI:   InChI=1/C15H26N2O2/c18-15(19)12-9-11(13-5-1-3-7-16-13)10-17-8-4-2-6-14(12)17/h11-14,16H,1-10H2,(H,18,19)/t11-,12+,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=80.7737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.385 g/mol  logS: -0.94293  SlogP: 1.7037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242219  Sterimol/B1: 2.46507  Sterimol/B2: 2.69121  Sterimol/B3: 4.89106
  Sterimol/B4: 5.94855  Sterimol/L: 12.1917 
 
 Surface and Volume Properties
  Accessible surface: 451.63  Positive charged surface: 375.094  Negative charged surface: 76.5362  Volume: 264.625
  Hydrophobic surface: 400.252  Hydrophilic surface: 51.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02189694
MICROSOURCE-ZINC03984025