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FDA-ZINC00608185

 MMsINC code: MMs01725249
Type: Neutral
Formula: C22H19ClO3
SMILES:   Clc1ccc(cc1)C1CCC(CC1)C1C(=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/h1-4,9-13,15,19H,5-8H2/t13-,15+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.844 g/mol  logS: -7.26909  SlogP: 4.8783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100687  Sterimol/B1: 2.64851  Sterimol/B2: 3.89444  Sterimol/B3: 4.37377
  Sterimol/B4: 6.16361  Sterimol/L: 18.0574 
 
 Surface and Volume Properties
  Accessible surface: 580.691  Positive charged surface: 276.936  Negative charged surface: 303.756  Volume: 338.125
  Hydrophobic surface: 484.315  Hydrophilic surface: 96.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01725250
FDA-ZINC00608185