MMsINC Database Search


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MMsINC code: MMs01885441

Type: Ionized
Formula: C₁₄H₁₅ClNO₄+

SMILES:

Clc1cc2c(OC(=O)C=C2C[NH+]2CCOCC2)cc1O

InChI:

InChI=1/C14H14ClNO4/c15-11-6-10-9(8-16-1-3-19-4-2-16)5-14(18)20-13(10)7-12(11)17/h5-7,17H,1-4,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4936 kcal/mol

Physical Properties
Molecular Weight: 296.73 g/mol	logS: -3.31791	SlogP: 0.2631	Reactive groups: 0

Topological Properties
Globularity: 0.121628	Sterimol/B1: 3.22863	Sterimol/B2: 3.53189	Sterimol/B3: 3.90223
Sterimol/B4: 7.84243	Sterimol/L: 13.6808

Surface and Volume Properties
Accessible surface: 484.899	Positive charged surface: 299.137	Negative charged surface: 185.763	Volume: 260.625
Hydrophobic surface: 341.489	Hydrophilic surface: 143.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01885440
IBS-ZINC04340551