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MMsINC code: MMs01718025

Type: Tautomer
Formula: C₁₇H₁₂ClNO₃

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)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.446 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -4.71563	SlogP: 4.4965	Reactive groups: 0

Topological Properties
Globularity: 0.0324896	Sterimol/B1: 2.69199	Sterimol/B2: 3.55394	Sterimol/B3: 3.95737
Sterimol/B4: 6.54428	Sterimol/L: 15.9933

Surface and Volume Properties
Accessible surface: 535.6	Positive charged surface: 263.663	Negative charged surface: 271.937	Volume: 279.625
Hydrophobic surface: 423.092	Hydrophilic surface: 112.508

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01718024
ENAMINE-ZINC07000975