MMsINC Database Search


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

MMsINC code: MMs02843583

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1ncc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C

InChI:

InChI=1/C18H15ClN2O4/c1-10-13(8-17(22)23)14-7-12(25-2)4-5-15(14)21(10)18(24)11-3-6-16(19)20-9-11/h3-7,9H,8H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.531 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -3.90605	SlogP: 3.32229	Reactive groups: 0

Topological Properties
Globularity: 0.107184	Sterimol/B1: 3.78014	Sterimol/B2: 3.93624	Sterimol/B3: 4.62551
Sterimol/B4: 8.32255	Sterimol/L: 15.0831

Surface and Volume Properties
Accessible surface: 584.702	Positive charged surface: 311.42	Negative charged surface: 270.236	Volume: 316
Hydrophobic surface: 433.025	Hydrophilic surface: 151.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02843584
PUBCHEM-ZINC02001307