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MMsINC code: MMs01002973

Type: Neutral
Formula: C₂₂H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CC(C)C)C(=O)C1=O)c1cc(OC)ccc1

InChI:

InChI=1/C22H22ClNO4/c1-13(2)12-24-19(15-5-4-6-17(11-15)28-3)18(21(26)22(24)27)20(25)14-7-9-16(23)10-8-14/h4-11,13,18-19H,12H2,1-3H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.526 kcal/mol

Physical Properties
Molecular Weight: 399.874 g/mol	logS: -5.27636	SlogP: 4.0516	Reactive groups: 0

Topological Properties
Globularity: 0.174861	Sterimol/B1: 2.70067	Sterimol/B2: 3.63005	Sterimol/B3: 5.37729
Sterimol/B4: 9.82708	Sterimol/L: 16.4092

Surface and Volume Properties
Accessible surface: 656.116	Positive charged surface: 358.986	Negative charged surface: 297.13	Volume: 373.125
Hydrophobic surface: 519.636	Hydrophilic surface: 136.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01002974
CHEMDIV-ZINC06728420