MMsINC Database Search


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MMsINC code: MMs01355016

Type: Neutral
Formula: C₂₂H₁₅ClO₂

SMILES:

Clc1c2c(cccc2)c(OC(=O)Cc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C22H15ClO2/c23-20-12-13-21(19-11-4-3-10-18(19)20)25-22(24)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.128 kcal/mol

Physical Properties
Molecular Weight: 346.813 g/mol	logS: -8.05046	SlogP: 5.79447	Reactive groups: 0

Topological Properties
Globularity: 0.086248	Sterimol/B1: 2.82598	Sterimol/B2: 3.36214	Sterimol/B3: 4.69365
Sterimol/B4: 7.0613	Sterimol/L: 14.8349

Surface and Volume Properties
Accessible surface: 577.145	Positive charged surface: 266.964	Negative charged surface: 294.284	Volume: 325.875
Hydrophobic surface: 555.864	Hydrophilic surface: 21.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.