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PUBCHEM-ZINC01995889

 MMsINC code: MMs02839030
Type: Neutral
Formula: C20H22ClNO
SMILES:   Clc1cc2c(C=Cc3c(cccc3)C2(O)CCCN(C)C)cc1
InChI:   InChI=1/C20H22ClNO/c1-22(2)13-5-12-20(23)18-7-4-3-6-15(18)8-9-16-10-11-17(21)14-19(16)20/h3-4,6-11,14,23H,5,12-13H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.855 g/mol  logS: -4.5613  SlogP: 4.713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222849  Sterimol/B1: 4.10122  Sterimol/B2: 4.30619  Sterimol/B3: 4.60715
  Sterimol/B4: 6.4388  Sterimol/L: 14.6909 
 
 Surface and Volume Properties
  Accessible surface: 561.63  Positive charged surface: 361.113  Negative charged surface: 200.517  Volume: 324.375
  Hydrophobic surface: 537.933  Hydrophilic surface: 23.697
 
 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


MMs02839031
PUBCHEM-ZINC01995889