MMsINC Database Search


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MMsINC code: MMs02503582

Type: Neutral
Formula: C₂₁H₂₁ClO₄

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1ccc(OC(C(OCC)=O)(C)C)cc1

InChI:

InChI=1/C21H21ClO4/c1-4-25-20(24)21(2,3)26-18-12-5-15(6-13-18)7-14-19(23)16-8-10-17(22)11-9-16/h5-14H,4H2,1-3H3/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.09 kcal/mol

Physical Properties
Molecular Weight: 372.848 g/mol	logS: -6.13798	SlogP: 4.9566	Reactive groups: 1

Topological Properties
Globularity: 0.0454221	Sterimol/B1: 2.27463	Sterimol/B2: 2.96018	Sterimol/B3: 4.64585
Sterimol/B4: 9.71531	Sterimol/L: 17.3147

Surface and Volume Properties
Accessible surface: 660.38	Positive charged surface: 344.907	Negative charged surface: 315.473	Volume: 353.25
Hydrophobic surface: 541.873	Hydrophilic surface: 118.507

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.