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MMsINC code: MMs02564967

Type: Neutral
Formula: C₂₂H₁₄ClNO₃

SMILES:

Clc1cc/2c(OC(=C\C\2=N/c2cc(ccc2)C(O)=O)c2ccccc2)cc1

InChI:

InChI=1/C22H14ClNO3/c23-16-9-10-20-18(12-16)19(13-21(27-20)14-5-2-1-3-6-14)24-17-8-4-7-15(11-17)22(25)26/h1-13H,(H,25,26)/b24-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.5 kcal/mol

Physical Properties
Molecular Weight: 375.811 g/mol	logS: -7.17081	SlogP: 5.5925	Reactive groups: 0

Topological Properties
Globularity: 0.0518425	Sterimol/B1: 3.51764	Sterimol/B2: 3.92679	Sterimol/B3: 4.45295
Sterimol/B4: 7.02896	Sterimol/L: 17.9135

Surface and Volume Properties
Accessible surface: 583.679	Positive charged surface: 293.774	Negative charged surface: 289.905	Volume: 335.5
Hydrophobic surface: 476.243	Hydrophilic surface: 107.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02564968
OTAVA-ZINC01892102