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MMsINC code: MMs00664999

Type: Neutral
Formula: C₂₂H₁₆ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(Cc2occc2)C(=O)C=1O)c1cc(O)ccc1

InChI:

InChI=1/C22H16ClNO5/c23-15-8-6-13(7-9-15)20(26)18-19(14-3-1-4-16(25)11-14)24(22(28)21(18)27)12-17-5-2-10-29-17/h1-11,19,25,27H,12H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9804 kcal/mol

Physical Properties
Molecular Weight: 409.825 g/mol	logS: -5.75441	SlogP: 4.779	Reactive groups: 1

Topological Properties
Globularity: 0.359868	Sterimol/B1: 2.76807	Sterimol/B2: 5.08146	Sterimol/B3: 5.48612
Sterimol/B4: 9.92594	Sterimol/L: 13.7545

Surface and Volume Properties
Accessible surface: 638.584	Positive charged surface: 298.964	Negative charged surface: 339.62	Volume: 361.125
Hydrophobic surface: 472.293	Hydrophilic surface: 166.291

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00665000
CHEMBRIDGE-ZINC01122734