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MMsINC code: MMs01718022

Type: Neutral
Formula: C₁₇H₁₀Cl₂NO₃-

SMILES:

Clc1cc(ccc1Cl)\C=C(\CC(=O)[O-])/c1oc2c(n1)cccc2

InChI:

InChI=1/C17H11Cl2NO3/c18-12-6-5-10(8-13(12)19)7-11(9-16(21)22)17-20-14-3-1-2-4-15(14)23-17/h1-8H,9H2,(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)=54.8622 kcal/mol

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

Topological Properties
Globularity: 0.0585221	Sterimol/B1: 3.55198	Sterimol/B2: 3.73657	Sterimol/B3: 4.42295
Sterimol/B4: 5.86973	Sterimol/L: 17.288

Surface and Volume Properties
Accessible surface: 556.546	Positive charged surface: 221.989	Negative charged surface: 334.557	Volume: 293.75
Hydrophobic surface: 448.477	Hydrophilic surface: 108.069

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

MMs01718023
ENAMINE-ZINC07000970