MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01897604

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)=114.103 kcal/mol

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

Topological Properties
Globularity: 0.00103075	Sterimol/B1: 2.14586	Sterimol/B2: 2.15179	Sterimol/B3: 3.36224
Sterimol/B4: 5.244	Sterimol/L: 18.1059

Surface and Volume Properties
Accessible surface: 552.147	Positive charged surface: 246.028	Negative charged surface: 295.047	Volume: 293.375
Hydrophobic surface: 458.385	Hydrophilic surface: 93.762

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