MMsINC Database Search


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MMsINC code: MMs01767220

Type: Neutral
Formula: C₂₄H₁₉ClO₄

SMILES:

Clc1ccc(cc1)COc1cc2OC(C)=C(c3ccccc3OC)C(=O)c2cc1

InChI:

InChI=1/C24H19ClO4/c1-15-23(19-5-3-4-6-21(19)27-2)24(26)20-12-11-18(13-22(20)29-15)28-14-16-7-9-17(25)10-8-16/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.317 kcal/mol

Physical Properties
Molecular Weight: 406.865 g/mol	logS: -7.16839	SlogP: 6.2003	Reactive groups: 1

Topological Properties
Globularity: 0.0582424	Sterimol/B1: 2.39579	Sterimol/B2: 3.40362	Sterimol/B3: 6.1813
Sterimol/B4: 6.71327	Sterimol/L: 21.6861

Surface and Volume Properties
Accessible surface: 688.961	Positive charged surface: 382.952	Negative charged surface: 306.008	Volume: 378.375
Hydrophobic surface: 647.846	Hydrophilic surface: 41.115

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.