MMsINC Database Search


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

MMsINC code: MMs02618218

Type: Neutral
Formula: C₁₈H₁₃ClO₃

SMILES:

Clc1ccccc1COC(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C18H13ClO3/c19-16-8-4-2-6-13(16)11-22-18(21)15-10-9-12-5-1-3-7-14(12)17(15)20/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1707 kcal/mol

Physical Properties
Molecular Weight: 312.752 g/mol	logS: -5.78473	SlogP: 4.8222	Reactive groups: 0

Topological Properties
Globularity: 0.00362187	Sterimol/B1: 2.32602	Sterimol/B2: 2.42346	Sterimol/B3: 3.35841
Sterimol/B4: 5.70131	Sterimol/L: 16.9582

Surface and Volume Properties
Accessible surface: 541.913	Positive charged surface: 253.877	Negative charged surface: 276.965	Volume: 287.25
Hydrophobic surface: 470.223	Hydrophilic surface: 71.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.