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MMsINC code: MMs02328899

Type: Ionized
Formula: C₂₁H₂₇ClNO₂+

SMILES:

Clc1ccc(cc1)C(O)(Cc1ccccc1)C(C[NH+]1CCOCC1)C

InChI:

InChI=1/C21H26ClNO2/c1-17(16-23-11-13-25-14-12-23)21(24,15-18-5-3-2-4-6-18)19-7-9-20(22)10-8-19/h2-10,17,24H,11-16H2,1H3/p+1/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5905 kcal/mol

Physical Properties
Molecular Weight: 360.905 g/mol	logS: -4.28808	SlogP: 2.63297	Reactive groups: 0

Topological Properties
Globularity: 0.136425	Sterimol/B1: 2.10571	Sterimol/B2: 3.20106	Sterimol/B3: 4.73126
Sterimol/B4: 9.77228	Sterimol/L: 16.275

Surface and Volume Properties
Accessible surface: 605.37	Positive charged surface: 398.376	Negative charged surface: 206.994	Volume: 368.25
Hydrophobic surface: 544.173	Hydrophilic surface: 61.197

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02328898
NCID-ZINC01698625