MMsINC Database Search


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

MMsINC code: MMs02893676

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1ccc2c(nc(-c3ccccc3)c(C)c2C(=O)[O-])c1C

InChI:

InChI=1/C18H14ClNO2/c1-10-14(19)9-8-13-15(18(21)22)11(2)16(20-17(10)13)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9044 kcal/mol

Physical Properties
Molecular Weight: 310.76 g/mol	logS: -5.65368	SlogP: 3.53554	Reactive groups: 0

Topological Properties
Globularity: 0.0739194	Sterimol/B1: 2.08234	Sterimol/B2: 3.19239	Sterimol/B3: 3.508
Sterimol/B4: 8.8473	Sterimol/L: 14.294

Surface and Volume Properties
Accessible surface: 520.446	Positive charged surface: 234.69	Negative charged surface: 279.105	Volume: 286.25
Hydrophobic surface: 434.385	Hydrophilic surface: 86.061

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02893675
PUBCHEM-ZINC02526095