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ASINEX-ZINC00794156

 MMsINC code: MMs00166098
Type: Neutral
Formula: C20H25NO4
SMILES:   O1C2(CCCCC2)C(CC1=O)C(=O)NCC1OCCc2c1cccc2
InChI:   InChI=1/C20H25NO4/c22-18-12-16(20(25-18)9-4-1-5-10-20)19(23)21-13-17-15-7-3-2-6-14(15)8-11-24-17/h2-3,6-7,16-17H,1,4-5,8-13H2,(H,21,23)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.52407  SlogP: 2.77807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119567  Sterimol/B1: 3.05364  Sterimol/B2: 3.85279  Sterimol/B3: 5.0589
  Sterimol/B4: 6.03135  Sterimol/L: 15.8593 
 
 Surface and Volume Properties
  Accessible surface: 591.724  Positive charged surface: 398.766  Negative charged surface: 192.958  Volume: 332.5
  Hydrophobic surface: 497.934  Hydrophilic surface: 93.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.