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ENAMINE-ZINC06086081

 MMsINC code: MMs01654997
Type: Neutral
Formula: C21H25NO4
SMILES:   O1c2cc(ccc2OC1)COCC(O)CNC1CCCc2c1cccc2
InChI:   InChI=1/C21H25NO4/c23-17(11-22-19-7-3-5-16-4-1-2-6-18(16)19)13-24-12-15-8-9-20-21(10-15)26-14-25-20/h1-2,4,6,8-10,17,19,22-23H,3,5,7,11-14H2/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -3.68934  SlogP: 3.32187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305183  Sterimol/B1: 2.7496  Sterimol/B2: 3.16747  Sterimol/B3: 3.86979
  Sterimol/B4: 7.2749  Sterimol/L: 20.096 
 
 Surface and Volume Properties
  Accessible surface: 657.232  Positive charged surface: 452.969  Negative charged surface: 204.262  Volume: 351.125
  Hydrophobic surface: 543.658  Hydrophilic surface: 113.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01654998
ENAMINE-ZINC06086081