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IBS-ZINC02227722

 MMsINC code: MMs01809176
Type: Ionized
Formula: C17H30NO3-
SMILES:   O=C(NC1CCCCC1)CC(C(CCCCC)C(=O)[O-])C
InChI:   InChI=1/C17H31NO3/c1-3-4-6-11-15(17(20)21)13(2)12-16(19)18-14-9-7-5-8-10-14/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=15.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.431 g/mol  logS: -4.23402  SlogP: 2.4079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318622  Sterimol/B1: 2.37727  Sterimol/B2: 3.05752  Sterimol/B3: 3.26088
  Sterimol/B4: 7.74056  Sterimol/L: 18.8651 
 
 Surface and Volume Properties
  Accessible surface: 610.222  Positive charged surface: 445.634  Negative charged surface: 164.587  Volume: 319
  Hydrophobic surface: 464.792  Hydrophilic surface: 145.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01809175
IBS-ZINC02227722