MMsINC Database Search


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MMsINC code: MMs02899721

Type: Neutral
Formula: C₂₂H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(OCc1ccccc1)cc2

InChI:

InChI=1/C22H15ClO3/c23-18-9-6-16(7-10-18)20-12-17-8-11-19(13-21(17)26-22(20)24)25-14-15-4-2-1-3-5-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.991 kcal/mol

Physical Properties
Molecular Weight: 362.812 g/mol	logS: -7.10106	SlogP: 5.645	Reactive groups: 0

Topological Properties
Globularity: 0.0349922	Sterimol/B1: 3.14884	Sterimol/B2: 3.42975	Sterimol/B3: 3.81021
Sterimol/B4: 4.03226	Sterimol/L: 21.7252

Surface and Volume Properties
Accessible surface: 632.192	Positive charged surface: 299.844	Negative charged surface: 332.348	Volume: 334.75
Hydrophobic surface: 566.988	Hydrophilic surface: 65.204

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.