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NCID-ZINC01698646

 MMsINC code: MMs02328939
Type: Neutral
Formula: C20H26ClNO
SMILES:   Clc1cc(ccc1)C(O)(Cc1ccccc1)CCN(CC)CC
InChI:   InChI=1/C20H26ClNO/c1-3-22(4-2)14-13-20(23,16-17-9-6-5-7-10-17)18-11-8-12-19(21)15-18/h5-12,15,23H,3-4,13-14,16H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.887 g/mol  logS: -4.47364  SlogP: 4.81367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893136  Sterimol/B1: 3.00964  Sterimol/B2: 3.99493  Sterimol/B3: 4.13875
  Sterimol/B4: 6.51261  Sterimol/L: 15.3283 
 
 Surface and Volume Properties
  Accessible surface: 570.395  Positive charged surface: 357.192  Negative charged surface: 213.203  Volume: 341.75
  Hydrophobic surface: 508.584  Hydrophilic surface: 61.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02328940
NCID-ZINC01698646