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ASINEX-ZINC00133418

 MMsINC code: MMs00080649
Type: Ionized
Formula: C20H34NO3-
SMILES:   O=C(NC1CCCCCCCCCCC1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C20H35NO3/c22-19(17-14-10-11-15-18(17)20(23)24)21-16-12-8-6-4-2-1-3-5-7-9-13-16/h16-18H,1-15H2,(H,21,22)(H,23,24)/p-1/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.496 g/mol  logS: -5.67764  SlogP: 3.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17046  Sterimol/B1: 2.81006  Sterimol/B2: 3.78491  Sterimol/B3: 5.89211
  Sterimol/B4: 6.26006  Sterimol/L: 14.7636 
 
 Surface and Volume Properties
  Accessible surface: 571.958  Positive charged surface: 441.023  Negative charged surface: 130.934  Volume: 358.625
  Hydrophobic surface: 504.06  Hydrophilic surface: 67.898
 
 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:


MMs00080648
ASINEX-ZINC00133418