MMsINC Database Search


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MMsINC code: MMs00136458

Type: Ionized
Formula: C₁₇H₁₇ClNO₄-

SMILES:

Clc1ccc(cc1)-c1n(CC(OCC)=O)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C17H18ClNO4/c1-2-23-17(22)11-19-14(8-10-16(20)21)7-9-15(19)12-3-5-13(18)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0778 kcal/mol

Physical Properties
Molecular Weight: 334.779 g/mol	logS: -3.91312	SlogP: 2.32047	Reactive groups: 1

Topological Properties
Globularity: 0.130753	Sterimol/B1: 2.37415	Sterimol/B2: 3.09526	Sterimol/B3: 3.94459
Sterimol/B4: 10.3637	Sterimol/L: 15.7467

Surface and Volume Properties
Accessible surface: 585.19	Positive charged surface: 315.128	Negative charged surface: 270.062	Volume: 309.75
Hydrophobic surface: 442.293	Hydrophilic surface: 142.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs00136457
ASINEX-ZINC00470641