MMsINC Database Search


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MMsINC code: MMs02703450

Type: Neutral
Formula: C₂₀H₂₀ClNO₂

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=O)CC)cc1C

InChI:

InChI=1/C20H20ClNO2/c1-3-20(23)17-13-22(19-7-5-4-6-16(17)19)10-11-24-15-8-9-18(21)14(2)12-15/h4-9,12-13H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0365 kcal/mol

Physical Properties
Molecular Weight: 341.838 g/mol	logS: -4.82231	SlogP: 5.54122	Reactive groups: 0

Topological Properties
Globularity: 0.0696241	Sterimol/B1: 2.5549	Sterimol/B2: 4.12501	Sterimol/B3: 4.14021
Sterimol/B4: 9.34966	Sterimol/L: 17.509

Surface and Volume Properties
Accessible surface: 626.941	Positive charged surface: 347.139	Negative charged surface: 273.262	Volume: 333.25
Hydrophobic surface: 561.483	Hydrophilic surface: 65.458

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.