MMsINC Database Search


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MMsINC code: MMs00737632

Type: Neutral
Formula: C₂₀H₁₅ClO₅

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OCC(OCC=C)=O

InChI:

InChI=1/C20H15ClO5/c1-2-8-24-20(23)12-25-18-11-17-15(9-16(18)21)14(10-19(22)26-17)13-6-4-3-5-7-13/h2-7,9-11H,1,8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3608 kcal/mol

Physical Properties
Molecular Weight: 370.788 g/mol	logS: -6.23756	SlogP: 3.61599	Reactive groups: 1

Topological Properties
Globularity: 0.0235763	Sterimol/B1: 2.8864	Sterimol/B2: 3.85723	Sterimol/B3: 5.05326
Sterimol/B4: 6.17964	Sterimol/L: 20.2183

Surface and Volume Properties
Accessible surface: 631.027	Positive charged surface: 322.447	Negative charged surface: 308.581	Volume: 331.875
Hydrophobic surface: 455.033	Hydrophilic surface: 175.994

Pharmacophoric Properties
Hydrogen bond donors: 0	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.