MMsINC Database Search


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MMsINC code: MMs01517598

Type: Neutral
Formula: C₁₈H₁₅ClO₃

SMILES:

Clc1cc(cc(OC)c1O)\C=C\1/CCc2c(cccc2)C/1=O

InChI:

InChI=1/C18H15ClO3/c1-22-16-10-11(9-15(19)18(16)21)8-13-7-6-12-4-2-3-5-14(12)17(13)20/h2-5,8-10,21H,6-7H2,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.394 kcal/mol

Physical Properties
Molecular Weight: 314.768 g/mol	logS: -4.77506	SlogP: 4.26667	Reactive groups: 1

Topological Properties
Globularity: 0.0541666	Sterimol/B1: 2.45786	Sterimol/B2: 2.62607	Sterimol/B3: 4.47
Sterimol/B4: 7.33289	Sterimol/L: 15.7875

Surface and Volume Properties
Accessible surface: 538.323	Positive charged surface: 307.606	Negative charged surface: 230.717	Volume: 288.375
Hydrophobic surface: 449.557	Hydrophilic surface: 88.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.