MMsINC Database Search


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MMsINC code: MMs00678353

Type: Neutral
Formula: C₂₂H₁₅ClO₅

SMILES:

Clc1cc2c(OC(=O)C(Cc3ccccc3)=C2C)cc1OC(=O)c1occc1

InChI:

InChI=1/C22H15ClO5/c1-13-15-11-17(23)20(28-22(25)18-8-5-9-26-18)12-19(15)27-21(24)16(13)10-14-6-3-2-4-7-14/h2-9,11-12H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.195 kcal/mol

Physical Properties
Molecular Weight: 394.81 g/mol	logS: -7.54028	SlogP: 5.08737	Reactive groups: 0

Topological Properties
Globularity: 0.0577834	Sterimol/B1: 2.2413	Sterimol/B2: 3.36377	Sterimol/B3: 4.56307
Sterimol/B4: 6.5143	Sterimol/L: 19.3079

Surface and Volume Properties
Accessible surface: 625.271	Positive charged surface: 283.208	Negative charged surface: 342.063	Volume: 350.375
Hydrophobic surface: 532.707	Hydrophilic surface: 92.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.