MMsINC Database Search


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MMsINC code: MMs01513751

Type: Neutral
Formula: C₁₉H₁₉ClNO₃+

SMILES:

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

InChI:

InChI=1/C19H18ClNO3/c1-21(11-13-3-5-15(20)6-4-13)12-14-9-19(22)24-18-10-16(23-2)7-8-17(14)18/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)=70.4134 kcal/mol

Physical Properties
Molecular Weight: 344.818 g/mol	logS: -5.20666	SlogP: 2.6323	Reactive groups: 0

Topological Properties
Globularity: 0.0740795	Sterimol/B1: 2.7511	Sterimol/B2: 4.40225	Sterimol/B3: 4.4612
Sterimol/B4: 7.4219	Sterimol/L: 15.0647

Surface and Volume Properties
Accessible surface: 589.956	Positive charged surface: 358.491	Negative charged surface: 231.465	Volume: 329.875
Hydrophobic surface: 483.547	Hydrophilic surface: 106.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01513752
ENAMINE-ZINC03570977