MMsINC Database Search


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MMsINC code: MMs00297565

Type: Neutral
Formula: C₁₈H₂₂ClNO₂

SMILES:

Clc1ccc(OCC(=O)NC23CC4CC(C2)CC(C3)C4)cc1

InChI:

InChI=1/C18H22ClNO2/c19-15-1-3-16(4-2-15)22-11-17(21)20-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21)/t12-,13+,14-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3068 kcal/mol

Physical Properties
Molecular Weight: 319.832 g/mol	logS: -5.1686	SlogP: 3.8038	Reactive groups: 0

Topological Properties
Globularity: 0.0624077	Sterimol/B1: 2.62031	Sterimol/B2: 3.62333	Sterimol/B3: 3.62592
Sterimol/B4: 5.19297	Sterimol/L: 17.6738

Surface and Volume Properties
Accessible surface: 547.104	Positive charged surface: 353.034	Negative charged surface: 194.07	Volume: 300.25
Hydrophobic surface: 506.084	Hydrophilic surface: 41.02

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.