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IBS-ZINC02153201

 MMsINC code: MMs01796300
Type: Neutral
Formula: C21H30N2O4
SMILES:   O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)CC(=O)NCCC
InChI:   InChI=1/C21H30N2O4/c1-2-10-22-19(24)13-23-11-9-21(25)8-4-3-5-16(21)20(23)15-6-7-17-18(12-15)27-14-26-17/h6-7,12,16,20,25H,2-5,8-11,13-14H2,1H3,(H,22,24)/t16-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -3.40675  SlogP: 2.7051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943924  Sterimol/B1: 3.58584  Sterimol/B2: 4.16689  Sterimol/B3: 5.03213
  Sterimol/B4: 8.59329  Sterimol/L: 16.1588 
 
 Surface and Volume Properties
  Accessible surface: 625.917  Positive charged surface: 476.561  Negative charged surface: 149.356  Volume: 365.25
  Hydrophobic surface: 474.497  Hydrophilic surface: 151.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01796301
IBS-ZINC02153201