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PUBCHEM-ZINC03755573

 MMsINC code: MMs03070896
Type: Neutral
Formula: C21H24ClNO3
SMILES:   Clc1cc(CN2CCCCC2C(O)=O)c(OCc2ccccc2)cc1C
InChI:   InChI=1/C21H24ClNO3/c1-15-11-20(26-14-16-7-3-2-4-8-16)17(12-18(15)22)13-23-10-6-5-9-19(23)21(24)25/h2-4,7-8,11-12,19H,5-6,9-10,13-14H2,1H3,(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.88 g/mol  logS: -4.71936  SlogP: 5.19932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217216  Sterimol/B1: 2.1686  Sterimol/B2: 3.31555  Sterimol/B3: 4.81503
  Sterimol/B4: 11.1957  Sterimol/L: 14.0049 
 
 Surface and Volume Properties
  Accessible surface: 614.71  Positive charged surface: 361.646  Negative charged surface: 253.065  Volume: 358.5
  Hydrophobic surface: 524.713  Hydrophilic surface: 89.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.