MMsINC Database Search


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MMsINC code: MMs00681543

Type: Neutral
Formula: C₂₀H₂₈ClNO₂

SMILES:

Clc1ccccc1OCC(=O)N(C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C20H28ClNO2/c21-18-13-7-8-14-19(18)24-15-20(23)22(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h7-8,13-14,16-17H,1-6,9-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.402 kcal/mol

Physical Properties
Molecular Weight: 349.902 g/mol	logS: -5.17841	SlogP: 5.2128	Reactive groups: 0

Topological Properties
Globularity: 0.111395	Sterimol/B1: 3.34398	Sterimol/B2: 4.10962	Sterimol/B3: 5.839
Sterimol/B4: 6.58929	Sterimol/L: 16.0123

Surface and Volume Properties
Accessible surface: 596.305	Positive charged surface: 382.822	Negative charged surface: 213.483	Volume: 345.25
Hydrophobic surface: 576.293	Hydrophilic surface: 20.012

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.