MMsINC Database Search


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

MMsINC code: MMs00701672

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1)CCCCC

InChI:

InChI=1/C20H21NO5/c1-2-3-6-13-26-20(25)14-9-11-15(12-10-14)21-18(22)16-7-4-5-8-17(16)19(23)24/h4-5,7-12H,2-3,6,13H2,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7127 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.26542	SlogP: 3.9841	Reactive groups: 0

Topological Properties
Globularity: 0.0397003	Sterimol/B1: 3.47083	Sterimol/B2: 3.51733	Sterimol/B3: 4.45865
Sterimol/B4: 5.5104	Sterimol/L: 21.7823

Surface and Volume Properties
Accessible surface: 662.605	Positive charged surface: 418.963	Negative charged surface: 243.642	Volume: 341.625
Hydrophobic surface: 489.223	Hydrophilic surface: 173.382

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

MMs00701673
CHEMBRIDGE-ZINC02079049