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ASINEX-ZINC00328200

 MMsINC code: MMs00119261
Type: Neutral
Formula: C14H17NO3
SMILES:   OC(=O)C1(CC(NC(=O)C)CC1)c1ccccc1
InChI:   InChI=1/C14H17NO3/c1-10(16)15-12-7-8-14(9-12,13(17)18)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,16)(H,17,18)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -2.09895  SlogP: 1.6976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11037  Sterimol/B1: 2.36651  Sterimol/B2: 4.18616  Sterimol/B3: 4.4685
  Sterimol/B4: 5.57815  Sterimol/L: 14.2574 
 
 Surface and Volume Properties
  Accessible surface: 465.972  Positive charged surface: 279.961  Negative charged surface: 186.011  Volume: 241
  Hydrophobic surface: 345.803  Hydrophilic surface: 120.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00119262
ASINEX-ZINC00328200