MMsINC Database Search


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

MMsINC code: MMs00747400

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(CC(=O)Nc1ccc(O)cc1C(O)=O)c1ccccc1C(CC)C

InChI:

InChI=1/C19H21NO5/c1-3-12(2)14-6-4-5-7-17(14)25-11-18(22)20-16-9-8-13(21)10-15(16)19(23)24/h4-10,12,21H,3,11H2,1-2H3,(H,20,22)(H,23,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8098 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.74527	SlogP: 3.6214	Reactive groups: 0

Topological Properties
Globularity: 0.0512938	Sterimol/B1: 1.969	Sterimol/B2: 2.41667	Sterimol/B3: 5.05237
Sterimol/B4: 8.7849	Sterimol/L: 15.9073

Surface and Volume Properties
Accessible surface: 616.641	Positive charged surface: 390.66	Negative charged surface: 225.981	Volume: 328
Hydrophobic surface: 400.426	Hydrophilic surface: 216.215

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00747401
CHEMBRIDGE-ZINC02991982