MMsINC Database Search


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MMsINC code: MMs01897605

Type: Tautomer
Formula: C₁₉H₁₃ClO₃

SMILES:

Clc1ccc(cc1)/C(/O)=C\C(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C19H13ClO3/c20-14-8-5-13(6-9-14)17(21)11-18(22)16-10-7-12-3-1-2-4-15(12)19(16)23/h1-11,21,23H/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.734 kcal/mol

Physical Properties
Molecular Weight: 324.763 g/mol	logS: -5.88781	SlogP: 4.9806	Reactive groups: 1

Topological Properties
Globularity: 0.0350601	Sterimol/B1: 3.09338	Sterimol/B2: 3.39945	Sterimol/B3: 4.88374
Sterimol/B4: 5.29196	Sterimol/L: 15.9697

Surface and Volume Properties
Accessible surface: 536.047	Positive charged surface: 258.284	Negative charged surface: 267.539	Volume: 292.75
Hydrophobic surface: 448.738	Hydrophilic surface: 87.309

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01897601
IBS-ZINC04813486