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ENAMINE-ZINC06940377

 MMsINC code: MMs01714829
Type: Neutral
Formula: C21H24ClNO3
SMILES:   Clc1ccc(cc1)C(C(C)C)C(=O)N(CC1Oc2c(OC1)cccc2)C
InChI:   InChI=1/C21H24ClNO3/c1-14(2)20(15-8-10-16(22)11-9-15)21(24)23(3)12-17-13-25-18-6-4-5-7-19(18)26-17/h4-11,14,17,20H,12-13H2,1-3H3/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.88 g/mol  logS: -5.49693  SlogP: 4.378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125886  Sterimol/B1: 2.5249  Sterimol/B2: 3.73088  Sterimol/B3: 4.34621
  Sterimol/B4: 7.44246  Sterimol/L: 18.1311 
 
 Surface and Volume Properties
  Accessible surface: 624.283  Positive charged surface: 378.677  Negative charged surface: 245.606  Volume: 360.625
  Hydrophobic surface: 563.449  Hydrophilic surface: 60.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.