MMsINC Database Search


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MMsINC code: MMs02091648

Type: Neutral
Formula: C₂₂H₁₅ClO₃

SMILES:

Clc1cc2c(OC(=O)C(=C2c2ccccc2)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H15ClO3/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-13-16(23)9-12-19(18)26-22(21)24/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.523 kcal/mol

Physical Properties
Molecular Weight: 362.812 g/mol	logS: -7.11065	SlogP: 5.04399	Reactive groups: 0

Topological Properties
Globularity: 0.0968995	Sterimol/B1: 2.48076	Sterimol/B2: 4.77821	Sterimol/B3: 5.01988
Sterimol/B4: 6.40616	Sterimol/L: 16.4373

Surface and Volume Properties
Accessible surface: 585.202	Positive charged surface: 319.251	Negative charged surface: 265.951	Volume: 335.75
Hydrophobic surface: 519.674	Hydrophilic surface: 65.528

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.