MMsINC Database Search


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MMsINC code: MMs01505616

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1ccc(OCCCC(=O)NCc2ccc(cc2)C)cc1C

InChI:

InChI=1/C19H22ClNO2/c1-14-5-7-16(8-6-14)13-21-19(22)4-3-11-23-17-9-10-18(20)15(2)12-17/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0121 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -4.8281	SlogP: 4.69864	Reactive groups: 0

Topological Properties
Globularity: 0.0227528	Sterimol/B1: 3.23631	Sterimol/B2: 3.61682	Sterimol/B3: 3.61854
Sterimol/B4: 5.48655	Sterimol/L: 21.6513

Surface and Volume Properties
Accessible surface: 648.688	Positive charged surface: 382.111	Negative charged surface: 266.577	Volume: 332.125
Hydrophobic surface: 588.959	Hydrophilic surface: 59.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.