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MMsINC code: MMs02265340

Type: Neutral
Formula: C₉H₉Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)C(O)C(N)C(O)=O

InChI:

InChI=1/C9H9Cl2NO3/c10-5-2-1-4(3-6(5)11)8(13)7(12)9(14)15/h1-3,7-8,13H,12H2,(H,14,15)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0555 kcal/mol

Physical Properties
Molecular Weight: 250.081 g/mol	logS: -2.31168	SlogP: 1.5342	Reactive groups: 0

Topological Properties
Globularity: 0.0892843	Sterimol/B1: 2.43487	Sterimol/B2: 3.23967	Sterimol/B3: 3.41365
Sterimol/B4: 6.00942	Sterimol/L: 13.1399

Surface and Volume Properties
Accessible surface: 406.568	Positive charged surface: 165.455	Negative charged surface: 241.113	Volume: 199
Hydrophobic surface: 242.498	Hydrophilic surface: 164.07

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs02265341
NCID-ZINC01615734