MMsINC Database Search


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MMsINC code: MMs02794399

Type: Neutral
Formula: C₂₁H₁₇ClO₂

SMILES:

Clc1cc(ccc1)CCC(Oc1ccccc1-c1ccccc1)=O

InChI:

InChI=1/C21H17ClO2/c22-18-10-6-7-16(15-18)13-14-21(23)24-20-12-5-4-11-19(20)17-8-2-1-3-9-17/h1-12,15H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1409 kcal/mol

Physical Properties
Molecular Weight: 336.818 g/mol	logS: -6.603	SlogP: 5.54517	Reactive groups: 0

Topological Properties
Globularity: 0.0616632	Sterimol/B1: 2.51462	Sterimol/B2: 3.48794	Sterimol/B3: 3.52005
Sterimol/B4: 9.21904	Sterimol/L: 16.1508

Surface and Volume Properties
Accessible surface: 598.97	Positive charged surface: 298.19	Negative charged surface: 297.662	Volume: 326.5
Hydrophobic surface: 577.019	Hydrophilic surface: 21.951

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.