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PUBCHEM-ZINC02005832

 MMsINC code: MMs02846140
Type: Neutral
Formula: C20H16ClNO3
SMILES:   Clc1cc(ccc1)C(=O)n1c2CCCCc2c2c1cc1OCOc1c2
InChI:   InChI=1/C20H16ClNO3/c21-13-5-3-4-12(8-13)20(23)22-16-7-2-1-6-14(16)15-9-18-19(10-17(15)22)25-11-24-18/h3-5,8-10H,1-2,6-7,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.805 g/mol  logS: -5.5022  SlogP: 4.59064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148283  Sterimol/B1: 2.53905  Sterimol/B2: 4.04237  Sterimol/B3: 5.72639
  Sterimol/B4: 8.9499  Sterimol/L: 13.7538 
 
 Surface and Volume Properties
  Accessible surface: 571.281  Positive charged surface: 330.041  Negative charged surface: 236.735  Volume: 318.75
  Hydrophobic surface: 485.865  Hydrophilic surface: 85.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.