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MMsINC code: MMs02304654

Type: Ionized
Formula: C₁₄H₁₆Cl₂NO₄-

SMILES:

Clc1cc(OCC(=O)NC(CC(C)C)C(=O)[O-])ccc1Cl

InChI:

InChI=1/C14H17Cl2NO4/c1-8(2)5-12(14(19)20)17-13(18)7-21-9-3-4-10(15)11(16)6-9/h3-4,6,8,12H,5,7H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3797 kcal/mol

Physical Properties
Molecular Weight: 333.191 g/mol	logS: -4.89212	SlogP: 1.653	Reactive groups: 0

Topological Properties
Globularity: 0.0749136	Sterimol/B1: 2.42157	Sterimol/B2: 2.62928	Sterimol/B3: 4.86051
Sterimol/B4: 6.97099	Sterimol/L: 16.3578

Surface and Volume Properties
Accessible surface: 572.398	Positive charged surface: 270.799	Negative charged surface: 301.599	Volume: 291.125
Hydrophobic surface: 413.965	Hydrophilic surface: 158.433

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

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:

MMs02304653
NCID-ZINC01668559