MMsINC Database Search


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

MMsINC code: MMs02812178

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₄-

SMILES:

Clc1cc2ncc(Oc3ccc(OC(C(=O)[O-])C)cc3)nc2cc1

InChI:

InChI=1/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.405 kcal/mol

Physical Properties
Molecular Weight: 343.746 g/mol	logS: -4.14622	SlogP: 2.5927	Reactive groups: 0

Topological Properties
Globularity: 0.048922	Sterimol/B1: 2.6824	Sterimol/B2: 2.94046	Sterimol/B3: 3.90242
Sterimol/B4: 6.80045	Sterimol/L: 18.2048

Surface and Volume Properties
Accessible surface: 584.656	Positive charged surface: 289.967	Negative charged surface: 294.69	Volume: 298.375
Hydrophobic surface: 431.987	Hydrophilic surface: 152.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02812177
PUBCHEM-ZINC01484896