MMsINC Database Search


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MMsINC code: MMs00717269

Type: Neutral
Formula: C₂₃H₁₇ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OCc1ccccc1C

InChI:

InChI=1/C23H17ClO3/c1-15-7-5-6-10-17(15)14-26-22-13-21-19(11-20(22)24)18(12-23(25)27-21)16-8-3-2-4-9-16/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.183 kcal/mol

Physical Properties
Molecular Weight: 376.839 g/mol	logS: -7.57498	SlogP: 5.66181	Reactive groups: 0

Topological Properties
Globularity: 0.0237152	Sterimol/B1: 3.3369	Sterimol/B2: 3.49018	Sterimol/B3: 4.32334
Sterimol/B4: 6.85656	Sterimol/L: 18.1939

Surface and Volume Properties
Accessible surface: 631.126	Positive charged surface: 307.176	Negative charged surface: 323.95	Volume: 352.375
Hydrophobic surface: 560.457	Hydrophilic surface: 70.669

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

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Ions/Tautomers related molecules: no related molecules available.