MMsINC Database Search


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MMsINC code: MMs00731795

Type: Neutral
Formula: C₂₄H₁₈ClNO₃

SMILES:

Clc1ccccc1Cc1cc2C=C(C(=O)NCc3ccccc3)C(Oc2cc1)=O

InChI:

InChI=1/C24H18ClNO3/c25-21-9-5-4-8-18(21)12-17-10-11-22-19(13-17)14-20(24(28)29-22)23(27)26-15-16-6-2-1-3-7-16/h1-11,13-14H,12,15H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7784 kcal/mol

Physical Properties
Molecular Weight: 403.865 g/mol	logS: -7.25828	SlogP: 4.81597	Reactive groups: 0

Topological Properties
Globularity: 0.0609094	Sterimol/B1: 2.63867	Sterimol/B2: 4.68562	Sterimol/B3: 4.97358
Sterimol/B4: 5.23974	Sterimol/L: 19.5465

Surface and Volume Properties
Accessible surface: 664.446	Positive charged surface: 347.269	Negative charged surface: 317.176	Volume: 372.5
Hydrophobic surface: 565.305	Hydrophilic surface: 99.141

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

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Ions/Tautomers related molecules: no related molecules available.