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NCID-ZINC01698631

 MMsINC code: MMs02328909
Type: Neutral
Formula: C20H30ClNO2
SMILES:   Clc1ccc(cc1)C(O)(C(CN1CCOCC1)C)C1CCCCC1
InChI:   InChI=1/C20H30ClNO2/c1-16(15-22-11-13-24-14-12-22)20(23,17-5-3-2-4-6-17)18-7-9-19(21)10-8-18/h7-10,16-17,23H,2-6,11-15H2,1H3/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.918 g/mol  logS: -4.65747  SlogP: 4.3877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38768  Sterimol/B1: 2.43251  Sterimol/B2: 2.69685  Sterimol/B3: 6.87868
  Sterimol/B4: 7.5586  Sterimol/L: 13.5637 
 
 Surface and Volume Properties
  Accessible surface: 543.597  Positive charged surface: 366.774  Negative charged surface: 176.823  Volume: 350.625
  Hydrophobic surface: 491.629  Hydrophilic surface: 51.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02328910
NCID-ZINC01698631