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PUBCHEM-ZINC00448821

 MMsINC code: MMs02685620
Type: Neutral
Formula: C20H21NO3
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H21NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-3,6-7,10-13,17-18H,4-5,8-9H2,(H,21,22)(H,23,24)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.10497  SlogP: 4.1831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616555  Sterimol/B1: 3.69116  Sterimol/B2: 4.15657  Sterimol/B3: 4.6959
  Sterimol/B4: 4.95199  Sterimol/L: 16.5043 
 
 Surface and Volume Properties
  Accessible surface: 564.494  Positive charged surface: 336.016  Negative charged surface: 216.995  Volume: 316
  Hydrophobic surface: 467.898  Hydrophilic surface: 96.596
 
 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


MMs02685621
PUBCHEM-ZINC00448821