MMsINC Database Search


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MMsINC code: MMs01881995

Type: Neutral
Formula: C₁₄H₁₁ClO₃

SMILES:

Clc1ccccc1OCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H11ClO3/c15-12-3-1-2-4-13(12)18-9-10-5-7-11(8-6-10)14(16)17/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5941 kcal/mol

Physical Properties
Molecular Weight: 262.692 g/mol	logS: -3.90685	SlogP: 3.8836	Reactive groups: 0

Topological Properties
Globularity: 0.0697414	Sterimol/B1: 2.44278	Sterimol/B2: 3.38658	Sterimol/B3: 3.93865
Sterimol/B4: 6.04327	Sterimol/L: 15.9857

Surface and Volume Properties
Accessible surface: 481.833	Positive charged surface: 233.404	Negative charged surface: 248.429	Volume: 236.625
Hydrophobic surface: 381.981	Hydrophilic surface: 99.852

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

MMs01881996
IBS-ZINC04165441