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MMsINC code: MMs01664918

Type: Neutral
Formula: C₁₇H₁₀Cl₂NO₃-

SMILES:

Clc1cc(Cl)ccc1\C=C(\CC(=O)[O-])/c1oc2c(n1)cccc2

InChI:

InChI=1/C17H11Cl2NO3/c18-12-6-5-10(13(19)9-12)7-11(8-16(21)22)17-20-14-3-1-2-4-15(14)23-17/h1-7,9H,8H2,(H,21,22)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7988 kcal/mol

Physical Properties
Molecular Weight: 347.177 g/mol	logS: -5.71037	SlogP: 3.8152	Reactive groups: 0

Topological Properties
Globularity: 0.0572572	Sterimol/B1: 2.87029	Sterimol/B2: 3.20126	Sterimol/B3: 4.50722
Sterimol/B4: 6.73884	Sterimol/L: 17.291

Surface and Volume Properties
Accessible surface: 558.876	Positive charged surface: 225.094	Negative charged surface: 333.783	Volume: 295.125
Hydrophobic surface: 452.141	Hydrophilic surface: 106.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01664919
ENAMINE-ZINC06508343