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MMsINC code: MMs02104284

Type: Ionized
Formula: C₁₇H₁₃Cl₂O₃-

SMILES:

Clc1cc(ccc1Cl)C(=O)CC(C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C17H14Cl2O3/c1-10-2-4-11(5-3-10)13(17(21)22)9-16(20)12-6-7-14(18)15(19)8-12/h2-8,13H,9H2,1H3,(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6157 kcal/mol

Physical Properties
Molecular Weight: 336.194 g/mol	logS: -5.47443	SlogP: 3.40832	Reactive groups: 0

Topological Properties
Globularity: 0.0607812	Sterimol/B1: 2.97477	Sterimol/B2: 3.94661	Sterimol/B3: 4.41296
Sterimol/B4: 5.84556	Sterimol/L: 17.078

Surface and Volume Properties
Accessible surface: 555.414	Positive charged surface: 222.866	Negative charged surface: 332.548	Volume: 296.25
Hydrophobic surface: 457.055	Hydrophilic surface: 98.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02104283
KEYORGANICS-ZINC01397690