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MAYBRIDGE-ZINC00118439

 MMsINC code: MMs02134767
Type: Neutral
Formula: C19H22ClNO2
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)CC(O)c1ccccc1
InChI:   InChI=1/C19H22ClNO2/c20-17-8-6-16(7-9-17)19(23)10-12-21(13-11-19)14-18(22)15-4-2-1-3-5-15/h1-9,18,22-23H,10-14H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.843 g/mol  logS: -3.90582  SlogP: 3.764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501956  Sterimol/B1: 3.45755  Sterimol/B2: 3.57906  Sterimol/B3: 3.63644
  Sterimol/B4: 4.06279  Sterimol/L: 19.4504 
 
 Surface and Volume Properties
  Accessible surface: 582.398  Positive charged surface: 325.857  Negative charged surface: 256.541  Volume: 321
  Hydrophobic surface: 515.779  Hydrophilic surface: 66.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02134768
MAYBRIDGE-ZINC00118439