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PUBCHEM-ZINC02008967

 MMsINC code: MMs02847959
Type: Neutral
Formula: C22H20ClNO2
SMILES:   ClC1c2c(ccc(O)c2)C(N(C1)Cc1ccccc1)c1ccccc1O
InChI:   InChI=1/C22H20ClNO2/c23-20-14-24(13-15-6-2-1-3-7-15)22(18-8-4-5-9-21(18)26)17-11-10-16(25)12-19(17)20/h1-12,20,22,25-26H,13-14H2/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.86 g/mol  logS: -4.95591  SlogP: 5.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150101  Sterimol/B1: 3.28302  Sterimol/B2: 4.69001  Sterimol/B3: 4.75706
  Sterimol/B4: 7.14809  Sterimol/L: 14.4997 
 
 Surface and Volume Properties
  Accessible surface: 576.888  Positive charged surface: 320.386  Negative charged surface: 256.502  Volume: 346.75
  Hydrophobic surface: 435.624  Hydrophilic surface: 141.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02847960
PUBCHEM-ZINC02008967