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PUBCHEM-ZINC02954188

MMsINC code: MMs02966127

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₅

SMILES:

Clc1ccccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C24H19ClN2O5/c1-32-18-12-6-15(7-13-18)14-21(27-22(28)19-4-2-3-5-20(19)25)23(29)26-17-10-8-16(9-11-17)24(30)31/h2-14H,1H3,(H,26,29)(H,27,28)(H,30,31)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.295 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 450.878 g/mol	logS: -6.62078	SlogP: 4.4564	Reactive groups: 0

Topological Properties
Globularity: 0.0493448	Sterimol/B1: 3.97543	Sterimol/B2: 4.07392	Sterimol/B3: 5.02082
Sterimol/B4: 8.08464	Sterimol/L: 20.0163

Surface and Volume Properties
Accessible surface: 710.35	Positive charged surface: 382.51	Negative charged surface: 327.84	Volume: 404
Hydrophobic surface: 559.905	Hydrophilic surface: 150.445

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules

MMs02966128
PUBCHEM-ZINC02954188