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ASINEX-ZINC02943044

 MMsINC code: MMs00281597
Type: Neutral
Formula: C15H20N2O3
SMILES:   O1CCCC1CNC(=O)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C15H20N2O3/c1-11(12-6-3-2-4-7-12)17-15(19)14(18)16-10-13-8-5-9-20-13/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,16,18)(H,17,19)/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -2.72581  SlogP: 1.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602225  Sterimol/B1: 2.12699  Sterimol/B2: 2.37087  Sterimol/B3: 5.25362
  Sterimol/B4: 6.11036  Sterimol/L: 17.5338 
 
 Surface and Volume Properties
  Accessible surface: 556.237  Positive charged surface: 370.275  Negative charged surface: 185.962  Volume: 275.375
  Hydrophobic surface: 434.871  Hydrophilic surface: 121.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.