MMsINC Database Search


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

MMsINC code: MMs02253399

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1cc(Cc2ccccc2)c(OCC(O)=O)cc1

InChI:

InChI=1/C15H13ClO3/c16-13-6-7-14(19-10-15(17)18)12(9-13)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3638 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -3.96832	SlogP: 3.39417	Reactive groups: 0

Topological Properties
Globularity: 0.134799	Sterimol/B1: 2.1258	Sterimol/B2: 2.93409	Sterimol/B3: 4.66021
Sterimol/B4: 9.15835	Sterimol/L: 12.3282

Surface and Volume Properties
Accessible surface: 486.544	Positive charged surface: 246.178	Negative charged surface: 240.366	Volume: 251.875
Hydrophobic surface: 392.35	Hydrophilic surface: 94.194

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:

Ions/Tautomers related molecules

MMs02253400
NCID-ZINC01600216