MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02545893

Type: Ionized
Formula: C₁₃H₉Cl₂N₂O₃-

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1cc(n(c1)C)C(=O)[O-]

InChI:

InChI=1/C13H10Cl2N2O3/c1-17-6-8(5-11(17)13(19)20)16-12(18)7-2-3-9(14)10(15)4-7/h2-6H,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0576 kcal/mol

Physical Properties
Molecular Weight: 312.132 g/mol	logS: -3.54345	SlogP: 2.3069	Reactive groups: 0

Topological Properties
Globularity: 0.0220479	Sterimol/B1: 2.31242	Sterimol/B2: 3.43279	Sterimol/B3: 3.50839
Sterimol/B4: 6.01801	Sterimol/L: 16.3646

Surface and Volume Properties
Accessible surface: 507.592	Positive charged surface: 214.644	Negative charged surface: 292.947	Volume: 257
Hydrophobic surface: 357.59	Hydrophilic surface: 150.002

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:

MMs02545892
OAKWOOD-ZINC02550640