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FDA-ZINC00608185

 MMsINC code: MMs01725250
Type: Tautomer
Formula: C22H19ClO3
SMILES:   Clc1ccc(cc1)C1CCC(CC1)C1=C(O)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=303.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.844 g/mol  logS: -7.0509  SlogP: 5.5051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108826  Sterimol/B1: 2.46647  Sterimol/B2: 3.3457  Sterimol/B3: 3.9153
  Sterimol/B4: 8.58159  Sterimol/L: 14.2154 
 
 Surface and Volume Properties
  Accessible surface: 559.037  Positive charged surface: 303.976  Negative charged surface: 255.061  Volume: 332.5
  Hydrophobic surface: 482.323  Hydrophilic surface: 76.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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MMs01725249
FDA-ZINC00608185