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ASINEX-ZINC00864452

 MMsINC code: MMs00198964
Type: Tautomer
Formula: C23H23NO5
SMILES:   O1CCCC1CN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C23H23NO5/c1-14-4-6-16(7-5-14)21(26)19-20(15-8-10-17(25)11-9-15)24(23(28)22(19)27)13-18-3-2-12-29-18/h4-11,18-20,25H,2-3,12-13H2,1H3/t18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -4.56793  SlogP: 2.92662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193221  Sterimol/B1: 2.65063  Sterimol/B2: 3.39854  Sterimol/B3: 7.05195
  Sterimol/B4: 7.41518  Sterimol/L: 16.5102 
 
 Surface and Volume Properties
  Accessible surface: 625.114  Positive charged surface: 407.05  Negative charged surface: 218.064  Volume: 368.5
  Hydrophobic surface: 473.422  Hydrophilic surface: 151.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00198963
ASINEX-ZINC00864452