MMsINC Database Search


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MMsINC code: MMs00849633

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1ccccc1COc1ccc(cc1)CNc1ccc(O)cc1

InChI:

InChI=1/C20H18ClNO2/c21-20-4-2-1-3-16(20)14-24-19-11-5-15(6-12-19)13-22-17-7-9-18(23)10-8-17/h1-12,22-23H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2226 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -5.13986	SlogP: 5.7695	Reactive groups: 0

Topological Properties
Globularity: 0.034671	Sterimol/B1: 2.96004	Sterimol/B2: 3.41916	Sterimol/B3: 3.83202
Sterimol/B4: 6.21157	Sterimol/L: 20.9332

Surface and Volume Properties
Accessible surface: 620.161	Positive charged surface: 331.002	Negative charged surface: 289.159	Volume: 325.125
Hydrophobic surface: 546.298	Hydrophilic surface: 73.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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.