MMsINC Database Search


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MMsINC code: MMs02694598

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1c(cc(OC(=O)\C=C\c2occc2)cc1C)C

InChI:

InChI=1/C15H13ClO3/c1-10-8-13(9-11(2)15(10)16)19-14(17)6-5-12-4-3-7-18-12/h3-9H,1-2H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3426 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.81156	SlogP: 4.16864	Reactive groups: 0

Topological Properties
Globularity: 0.038946	Sterimol/B1: 2.16635	Sterimol/B2: 3.03292	Sterimol/B3: 3.66225
Sterimol/B4: 7.28728	Sterimol/L: 17.0176

Surface and Volume Properties
Accessible surface: 510.344	Positive charged surface: 250.065	Negative charged surface: 260.279	Volume: 255.875
Hydrophobic surface: 468.007	Hydrophilic surface: 42.337

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.