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IBS-ZINC05429016

 MMsINC code: MMs01946986
Type: Neutral
Formula: C15H18N2O3
SMILES:   OC(=O)C(NC(=O)CCCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C15H18N2O3/c1-10(15(19)20)17-14(18)8-4-5-11-9-16-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,16H,4-5,8H2,1H3,(H,17,18)(H,19,20)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.28912  SlogP: 2.07987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471459  Sterimol/B1: 2.66438  Sterimol/B2: 2.90758  Sterimol/B3: 3.79362
  Sterimol/B4: 6.37966  Sterimol/L: 17.1251 
 
 Surface and Volume Properties
  Accessible surface: 538.3  Positive charged surface: 339.216  Negative charged surface: 194.369  Volume: 266.125
  Hydrophobic surface: 339.472  Hydrophilic surface: 198.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01946987
IBS-ZINC05429016