MMsINC Database Search


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MMsINC code: MMs01698065

Type: Ionized
Formula: C₁₉H₁₉ClNO₂+

SMILES:

Clc1ccc(cc1)C[NH+](CC1=CC(Oc2c1ccc(c2)C)=O)C

InChI:

InChI=1/C19H18ClNO2/c1-13-3-8-17-15(10-19(22)23-18(17)9-13)12-21(2)11-14-4-6-16(20)7-5-14/h3-10H,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8937 kcal/mol

Physical Properties
Molecular Weight: 328.819 g/mol	logS: -5.6302	SlogP: 2.93212	Reactive groups: 0

Topological Properties
Globularity: 0.0638138	Sterimol/B1: 2.5338	Sterimol/B2: 3.40111	Sterimol/B3: 4.18215
Sterimol/B4: 7.68029	Sterimol/L: 17.9184

Surface and Volume Properties
Accessible surface: 580.867	Positive charged surface: 323.612	Negative charged surface: 257.255	Volume: 321.5
Hydrophobic surface: 481.449	Hydrophilic surface: 99.418

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

MMs01698064
ENAMINE-ZINC06788256