MMsINC Database Search


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MMsINC code: MMs02091711

Type: Neutral
Formula: C₂₂H₁₅ClO₃

SMILES:

Clc1ccc(cc1)CC=1c2c(OC(=O)C=1c1ccccc1)cc(O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.435 kcal/mol

Physical Properties
Molecular Weight: 362.812 g/mol	logS: -7.07324	SlogP: 5.11807	Reactive groups: 0

Topological Properties
Globularity: 0.153199	Sterimol/B1: 3.50003	Sterimol/B2: 3.84158	Sterimol/B3: 3.88422
Sterimol/B4: 9.07531	Sterimol/L: 14.8302

Surface and Volume Properties
Accessible surface: 572.167	Positive charged surface: 277.857	Negative charged surface: 294.309	Volume: 330.75
Hydrophobic surface: 464.866	Hydrophilic surface: 107.301

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.