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ASINEX-ZINC04474248

 MMsINC code: MMs00339416
Type: Ionized
Formula: C17H26NO3+
SMILES:   OC1(CC([NH+](CC1C)C)C)C(C(OC)=O)c1ccccc1
InChI:   InChI=1/C17H25NO3/c1-12-11-18(3)13(2)10-17(12,20)15(16(19)21-4)14-8-6-5-7-9-14/h5-9,12-13,15,20H,10-11H2,1-4H3/p+1/t12-,13+,15+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -2.45496  SlogP: 0.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245348  Sterimol/B1: 2.51372  Sterimol/B2: 2.7374  Sterimol/B3: 5.39436
  Sterimol/B4: 7.94061  Sterimol/L: 12.9465 
 
 Surface and Volume Properties
  Accessible surface: 534.343  Positive charged surface: 402.269  Negative charged surface: 132.074  Volume: 307.5
  Hydrophobic surface: 430.306  Hydrophilic surface: 104.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00339415
ASINEX-ZINC04474248