MMsINC Database Search


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MMsINC code: MMs01591518

Type: Neutral
Formula: C₁₇H₁₅ClO₄

SMILES:

Clc1cc(cc(OC)c1O)\C=C\C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C17H15ClO4/c1-21-13-5-3-4-12(10-13)15(19)7-6-11-8-14(18)17(20)16(9-11)22-2/h3-10,20H,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.456 kcal/mol

Physical Properties
Molecular Weight: 318.756 g/mol	logS: -4.43661	SlogP: 3.9589	Reactive groups: 1

Topological Properties
Globularity: 0.00482287	Sterimol/B1: 2.36035	Sterimol/B2: 2.42617	Sterimol/B3: 3.43218
Sterimol/B4: 6.45887	Sterimol/L: 18.1889

Surface and Volume Properties
Accessible surface: 567.454	Positive charged surface: 328.219	Negative charged surface: 239.235	Volume: 291
Hydrophobic surface: 469.761	Hydrophilic surface: 97.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.