MMsINC Database Search


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

MMsINC code: MMs00915640

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1cc(NC(=O)Cc2c3c(n(C)c2C(O)=O)cccc3)ccc1OC

InChI:

InChI=1/C19H17ClN2O4/c1-22-15-6-4-3-5-12(15)13(18(22)19(24)25)10-17(23)21-11-7-8-16(26-2)14(20)9-11/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4885 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -4.50724	SlogP: 4.07887	Reactive groups: 0

Topological Properties
Globularity: 0.141401	Sterimol/B1: 3.31715	Sterimol/B2: 3.87024	Sterimol/B3: 5.11735
Sterimol/B4: 7.66066	Sterimol/L: 15.7956

Surface and Volume Properties
Accessible surface: 613.552	Positive charged surface: 375.778	Negative charged surface: 234.436	Volume: 333.75
Hydrophobic surface: 495.573	Hydrophilic surface: 117.979

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00915641
CHEMDIV-ZINC03660268