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NCID-ZINC01664845

 MMsINC code: MMs02301029
Type: Neutral
Formula: C18H21Cl2NO
SMILES:   Clc1ccc(cc1)C(NCCCC)C(O)c1ccc(Cl)cc1
InChI:   InChI=1/C18H21Cl2NO/c1-2-3-12-21-17(13-4-8-15(19)9-5-13)18(22)14-6-10-16(20)11-7-14/h4-11,17-18,21-22H,2-3,12H2,1H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.278 g/mol  logS: -5.20352  SlogP: 5.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1858  Sterimol/B1: 2.36192  Sterimol/B2: 3.63462  Sterimol/B3: 3.68077
  Sterimol/B4: 9.99504  Sterimol/L: 16.5209 
 
 Surface and Volume Properties
  Accessible surface: 594.206  Positive charged surface: 307.222  Negative charged surface: 286.983  Volume: 323
  Hydrophobic surface: 542.075  Hydrophilic surface: 52.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02301030
NCID-ZINC01664845