MMsINC Database Search


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MMsINC code: MMs01838664

Type: Neutral
Formula: C₂₄H₁₇ClO₄

SMILES:

Clc1ccc(cc1)C(=O)COc1cc2OC(C)=C(C(=O)c2cc1)c1ccccc1

InChI:

InChI=1/C24H17ClO4/c1-15-23(17-5-3-2-4-6-17)24(27)20-12-11-19(13-22(20)29-15)28-14-21(26)16-7-9-18(25)10-8-16/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.327 kcal/mol

Physical Properties
Molecular Weight: 404.849 g/mol	logS: -7.44936	SlogP: 5.608	Reactive groups: 1

Topological Properties
Globularity: 0.0153839	Sterimol/B1: 2.44152	Sterimol/B2: 3.03474	Sterimol/B3: 3.68444
Sterimol/B4: 6.63942	Sterimol/L: 22.447

Surface and Volume Properties
Accessible surface: 671.725	Positive charged surface: 326.039	Negative charged surface: 345.686	Volume: 367.75
Hydrophobic surface: 597.671	Hydrophilic surface: 74.054

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.