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MMsINC code: MMs01718024

Type: Neutral
Formula: C₁₇H₁₁ClNO₃-

SMILES:

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

InChI:

InChI=1/C17H12ClNO3/c18-13-5-3-4-11(9-13)8-12(10-16(20)21)17-19-14-6-1-2-7-15(14)22-17/h1-9H,10H2,(H,20,21)/p-1/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3286 kcal/mol

Physical Properties
Molecular Weight: 312.732 g/mol	logS: -4.97608	SlogP: 3.1618	Reactive groups: 0

Topological Properties
Globularity: 0.0596246	Sterimol/B1: 3.57429	Sterimol/B2: 3.71705	Sterimol/B3: 4.37931
Sterimol/B4: 5.85981	Sterimol/L: 16.0737

Surface and Volume Properties
Accessible surface: 533.513	Positive charged surface: 240.963	Negative charged surface: 292.549	Volume: 279.125
Hydrophobic surface: 425.683	Hydrophilic surface: 107.83

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

MMs01718025
ENAMINE-ZINC07000975