MMsINC Database Search


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MMsINC code: MMs01725070

Type: Ionized
Formula: C₁₇H₂₁ClNO+

SMILES:

Clc1ccccc1C(O)(CC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5496 kcal/mol

Physical Properties
Molecular Weight: 290.814 g/mol	logS: -3.73336	SlogP: 2.422	Reactive groups: 0

Topological Properties
Globularity: 0.213258	Sterimol/B1: 2.1047	Sterimol/B2: 4.75665	Sterimol/B3: 5.49558
Sterimol/B4: 7.25722	Sterimol/L: 13.2126

Surface and Volume Properties
Accessible surface: 533.435	Positive charged surface: 341.787	Negative charged surface: 191.648	Volume: 298.875
Hydrophobic surface: 464.164	Hydrophilic surface: 69.271

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:

MMs01725069
FDA-ZINC00057253