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MMsINC code: MMs00681305

Type: Neutral
Formula: C₁₉H₁₄ClNO₄

SMILES:

Clc1cc(NC(=O)COc2cc3c(cc2)cccc3)c(cc1)C(O)=O

InChI:

InChI=1/C19H14ClNO4/c20-14-6-8-16(19(23)24)17(10-14)21-18(22)11-25-15-7-5-12-3-1-2-4-13(12)9-15/h1-10H,11H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6531 kcal/mol

Physical Properties
Molecular Weight: 355.777 g/mol	logS: -6.01326	SlogP: 4.2089	Reactive groups: 0

Topological Properties
Globularity: 0.0120825	Sterimol/B1: 2.51621	Sterimol/B2: 2.92007	Sterimol/B3: 4.7698
Sterimol/B4: 6.11812	Sterimol/L: 18.4535

Surface and Volume Properties
Accessible surface: 602.181	Positive charged surface: 293.596	Negative charged surface: 297.513	Volume: 312.375
Hydrophobic surface: 468.731	Hydrophilic surface: 133.45

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

MMs00681306
CHEMBRIDGE-ZINC01178639