MMsINC Database Search


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MMsINC code: MMs00081859

Type: Ionized
Formula: C₁₈H₁₇ClNO₃+

SMILES:

Clc1ccccc1C1=COc2c(ccc(O)c2C[NH+](C)C)C1=O

InChI:

InChI=1/C18H16ClNO3/c1-20(2)9-13-16(21)8-7-12-17(22)14(10-23-18(12)13)11-5-3-4-6-15(11)19/h3-8,10,21H,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5039 kcal/mol

Physical Properties
Molecular Weight: 330.791 g/mol	logS: -4.47868	SlogP: 2.5727	Reactive groups: 1

Topological Properties
Globularity: 0.0769876	Sterimol/B1: 2.51054	Sterimol/B2: 3.02726	Sterimol/B3: 5.31978
Sterimol/B4: 6.97502	Sterimol/L: 16.5033

Surface and Volume Properties
Accessible surface: 558.241	Positive charged surface: 351.688	Negative charged surface: 206.553	Volume: 307.125
Hydrophobic surface: 449.679	Hydrophilic surface: 108.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00081858
ASINEX-ZINC00142600