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NCID-ZINC01696737

 MMsINC code: MMs02327460
Type: Ionized
Formula: C16H23N2O5+
SMILES:   o1nc(cc1C([NH+]1CCOCC1)C1CCCCC1=O)C(OC)=O
InChI:   InChI=1/C16H22N2O5/c1-21-16(20)12-10-14(23-17-12)15(18-6-8-22-9-7-18)11-4-2-3-5-13(11)19/h10-11,15H,2-9H2,1H3/p+1/t11-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=49.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.369 g/mol  logS: -1.89469  SlogP: 0.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133061  Sterimol/B1: 3.33274  Sterimol/B2: 4.27309  Sterimol/B3: 5.40506
  Sterimol/B4: 7.07467  Sterimol/L: 14.8468 
 
 Surface and Volume Properties
  Accessible surface: 558.605  Positive charged surface: 434.659  Negative charged surface: 123.946  Volume: 305.25
  Hydrophobic surface: 440.577  Hydrophilic surface: 118.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02327459
NCID-ZINC01696737