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MMsINC code: MMs02069921

Type: Ionized
Formula: C₂₂H₂₇ClNO₃+

SMILES:

Clc1ccc(cc1)C(=O)c1ccc(OCC(O)C[NH+]2CCC(CC2)C)cc1

InChI:

InChI=1/C22H26ClNO3/c1-16-10-12-24(13-11-16)14-20(25)15-27-21-8-4-18(5-9-21)22(26)17-2-6-19(23)7-3-17/h2-9,16,20,25H,10-15H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4755 kcal/mol

Physical Properties
Molecular Weight: 388.915 g/mol	logS: -5.18269	SlogP: 2.6255	Reactive groups: 0

Topological Properties
Globularity: 0.0283772	Sterimol/B1: 3.30559	Sterimol/B2: 3.34776	Sterimol/B3: 3.66905
Sterimol/B4: 5.71218	Sterimol/L: 22.8325

Surface and Volume Properties
Accessible surface: 702.443	Positive charged surface: 447.56	Negative charged surface: 254.883	Volume: 385.125
Hydrophobic surface: 598.432	Hydrophilic surface: 104.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02069920
IFLAB-ZINC05043766