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IBS-ZINC02321239

 MMsINC code: MMs01831738
Type: Neutral
Formula: C21H23NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H23NO3/c23-20(17-13-7-8-14-18(17)21(24)25)22-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17-19H,7-8,13-14H2,(H,22,23)(H,24,25)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -4.39053  SlogP: 3.8787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170505  Sterimol/B1: 2.23266  Sterimol/B2: 3.72563  Sterimol/B3: 3.96538
  Sterimol/B4: 9.30129  Sterimol/L: 12.8355 
 
 Surface and Volume Properties
  Accessible surface: 587.457  Positive charged surface: 365.476  Negative charged surface: 221.982  Volume: 333
  Hydrophobic surface: 501.419  Hydrophilic surface: 86.038
 
 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


MMs01831739
IBS-ZINC02321239