MMsINC Database Search


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MMsINC code: MMs02711830

Type: Neutral
Formula: C₂₀H₂₂ClNO₂

SMILES:

Clc1ccc(OCC(=O)NC(C2CCCC2)c2ccccc2)cc1

InChI:

InChI=1/C20H22ClNO2/c21-17-10-12-18(13-11-17)24-14-19(23)22-20(16-8-4-5-9-16)15-6-2-1-3-7-15/h1-3,6-7,10-13,16,20H,4-5,8-9,14H2,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0158 kcal/mol

Physical Properties
Molecular Weight: 343.854 g/mol	logS: -5.76917	SlogP: 4.862	Reactive groups: 0

Topological Properties
Globularity: 0.0794558	Sterimol/B1: 2.49495	Sterimol/B2: 3.42116	Sterimol/B3: 4.21828
Sterimol/B4: 9.52113	Sterimol/L: 17.7119

Surface and Volume Properties
Accessible surface: 623.273	Positive charged surface: 359.798	Negative charged surface: 263.474	Volume: 337.5
Hydrophobic surface: 581.857	Hydrophilic surface: 41.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.