MMsINC Database Search


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MMsINC code: MMs02264170

Type: Neutral
Formula: C₂₅H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)n1cc(c2cc(OC)ccc12)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C25H16ClNO4/c1-30-18-10-11-22-19(13-18)21(14-27(22)24(28)15-6-8-17(26)9-7-15)20-12-16-4-2-3-5-23(16)31-25(20)29/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.151 kcal/mol

Physical Properties
Molecular Weight: 429.859 g/mol	logS: -7.67228	SlogP: 5.4514	Reactive groups: 0

Topological Properties
Globularity: 0.111152	Sterimol/B1: 2.44833	Sterimol/B2: 3.76004	Sterimol/B3: 5.32765
Sterimol/B4: 10.6122	Sterimol/L: 18.0112

Surface and Volume Properties
Accessible surface: 687.083	Positive charged surface: 345.529	Negative charged surface: 338.1	Volume: 387
Hydrophobic surface: 582.852	Hydrophilic surface: 104.231

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: 0

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Ions/Tautomers related molecules: no related molecules available.