MMsINC Database Search


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MMsINC code: MMs00747411

Type: Neutral
Formula: C₂₀H₁₆ClNO

SMILES:

Clc1cc(OCCn2c3c(c4c2cccc4)cccc3)ccc1

InChI:

InChI=1/C20H16ClNO/c21-15-6-5-7-16(14-15)23-13-12-22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22/h1-11,14H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4914 kcal/mol

Physical Properties
Molecular Weight: 321.807 g/mol	logS: -5.99448	SlogP: 5.7933	Reactive groups: 0

Topological Properties
Globularity: 0.104781	Sterimol/B1: 2.93226	Sterimol/B2: 4.16188	Sterimol/B3: 4.9915
Sterimol/B4: 9.00055	Sterimol/L: 14.8075

Surface and Volume Properties
Accessible surface: 577.749	Positive charged surface: 275.42	Negative charged surface: 291.473	Volume: 310.75
Hydrophobic surface: 570.995	Hydrophilic surface: 6.754

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.