MMsINC Database Search


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MMsINC code: MMs02694600

Type: Neutral
Formula: C₁₆H₁₅ClO₃

SMILES:

Clc1c(cc(OC(=O)\C=C\c2oc(cc2)C)cc1C)C

InChI:

InChI=1/C16H15ClO3/c1-10-8-14(9-11(2)16(10)17)20-15(18)7-6-13-5-4-12(3)19-13/h4-9H,1-3H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9883 kcal/mol

Physical Properties
Molecular Weight: 290.746 g/mol	logS: -5.12495	SlogP: 4.47706	Reactive groups: 0

Topological Properties
Globularity: 0.0473346	Sterimol/B1: 2.49709	Sterimol/B2: 3.92485	Sterimol/B3: 5.18374
Sterimol/B4: 5.44145	Sterimol/L: 17.6373

Surface and Volume Properties
Accessible surface: 550.486	Positive charged surface: 287.056	Negative charged surface: 263.43	Volume: 275.625
Hydrophobic surface: 507.821	Hydrophilic surface: 42.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.