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IBS-ZINC04088973

 MMsINC code: MMs01879960
Type: Neutral
Formula: C15H18N2O3
SMILES:   OC(=O)C(NC(=O)c1cc2c([nH]cc2)cc1)C(CC)C
InChI:   InChI=1/C15H18N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-4-5-12-10(8-11)6-7-16-12/h4-9,13,16H,3H2,1-2H3,(H,17,18)(H,19,20)/t9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -3.06272  SlogP: 2.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875643  Sterimol/B1: 2.28457  Sterimol/B2: 2.5521  Sterimol/B3: 4.57786
  Sterimol/B4: 7.27372  Sterimol/L: 15.3143 
 
 Surface and Volume Properties
  Accessible surface: 505.727  Positive charged surface: 290.654  Negative charged surface: 209.9  Volume: 264.5
  Hydrophobic surface: 305.588  Hydrophilic surface: 200.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01879961
IBS-ZINC04088973