MMsINC Database Search


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MMsINC code: MMs02319640

Type: Ionized
Formula: C₉H₆Cl₂NO₃-

SMILES:

Clc1cc(Cl)ccc1CNC(=O)C(=O)[O-]

InChI:

InChI=1/C9H7Cl2NO3/c10-6-2-1-5(7(11)3-6)4-12-8(13)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5645 kcal/mol

Physical Properties
Molecular Weight: 247.057 g/mol	logS: -3.25588	SlogP: 0.6259	Reactive groups: 0

Topological Properties
Globularity: 0.124285	Sterimol/B1: 2.45817	Sterimol/B2: 3.46999	Sterimol/B3: 3.74542
Sterimol/B4: 6.11321	Sterimol/L: 13.895

Surface and Volume Properties
Accessible surface: 416.628	Positive charged surface: 140.097	Negative charged surface: 276.532	Volume: 194.625
Hydrophobic surface: 265.401	Hydrophilic surface: 151.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02319639
NCID-ZINC01686812