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MMsINC code: MMs02853362

Type: Ionized
Formula: C₁₈H₂₃ClNO+

SMILES:

Clc1ccc(cc1)C(O)CC[NH+](CCc1ccccc1)C

InChI:

InChI=1/C18H22ClNO/c1-20(13-11-15-5-3-2-4-6-15)14-12-18(21)16-7-9-17(19)10-8-16/h2-10,18,21H,11-14H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.562 kcal/mol

Physical Properties
Molecular Weight: 304.841 g/mol	logS: -3.79483	SlogP: 2.61637	Reactive groups: 0

Topological Properties
Globularity: 0.0485635	Sterimol/B1: 2.10904	Sterimol/B2: 2.72722	Sterimol/B3: 4.6594
Sterimol/B4: 6.77022	Sterimol/L: 19.599

Surface and Volume Properties
Accessible surface: 600.436	Positive charged surface: 364.845	Negative charged surface: 235.591	Volume: 318.375
Hydrophobic surface: 527.783	Hydrophilic surface: 72.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02853361
PUBCHEM-ZINC02017628