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IBS-ZINC05071561

 MMsINC code: MMs01921205
Type: Neutral
Formula: C21H23NO3
SMILES:   O1c2c(cc(CN3CC(CCC3)C)c(O)c2C)-c2c(cccc2)C1=O
InChI:   InChI=1/C21H23NO3/c1-13-6-5-9-22(11-13)12-15-10-18-16-7-3-4-8-17(16)21(24)25-20(18)14(2)19(15)23/h3-4,7-8,10,13,23H,5-6,9,11-12H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -5.31745  SlogP: 4.39852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855882  Sterimol/B1: 2.10315  Sterimol/B2: 3.41915  Sterimol/B3: 4.01175
  Sterimol/B4: 9.03619  Sterimol/L: 16.2736 
 
 Surface and Volume Properties
  Accessible surface: 581.933  Positive charged surface: 392.873  Negative charged surface: 179.702  Volume: 332.75
  Hydrophobic surface: 469.095  Hydrophilic surface: 112.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01921206
IBS-ZINC05071561