MMsINC Database Search


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

MMsINC code: MMs00967451

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₅-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C19H17ClN2O5/c1-26-15-6-4-11(8-16(15)27-2)21-17(23)9-13-12-7-10(20)3-5-14(12)22-18(13)19(24)25/h3-8,22H,9H2,1-2H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.95 kcal/mol

Physical Properties
Molecular Weight: 387.799 g/mol	logS: -4.92406	SlogP: 2.38317	Reactive groups: 0

Topological Properties
Globularity: 0.0550034	Sterimol/B1: 2.59519	Sterimol/B2: 3.37366	Sterimol/B3: 4.87133
Sterimol/B4: 7.65691	Sterimol/L: 17.4579

Surface and Volume Properties
Accessible surface: 624.41	Positive charged surface: 360.538	Negative charged surface: 258.43	Volume: 336.125
Hydrophobic surface: 488.762	Hydrophilic surface: 135.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00967450
CHEMDIV-ZINC04920256