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CHEMDIV-ZINC03902941

 MMsINC code: MMs00918556
Type: Neutral
Formula: C19H21NO3
SMILES:   Oc1ccccc1C1NC(C(C)C(=O)C1C)c1ccccc1O
InChI:   InChI=1/C19H21NO3/c1-11-17(13-7-3-5-9-15(13)21)20-18(12(2)19(11)23)14-8-4-6-10-16(14)22/h3-12,17-18,20-22H,1-2H3/t11-,12-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -2.81695  SlogP: 3.5157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129428  Sterimol/B1: 2.92617  Sterimol/B2: 3.76004  Sterimol/B3: 4.22214
  Sterimol/B4: 7.35397  Sterimol/L: 14.263 
 
 Surface and Volume Properties
  Accessible surface: 523.523  Positive charged surface: 302.019  Negative charged surface: 221.503  Volume: 304.5
  Hydrophobic surface: 383.893  Hydrophilic surface: 139.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00918557
CHEMDIV-ZINC03902941