MMsINC Database Search


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

MMsINC code: MMs01587965

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)C(OCCCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C20H19NO5/c1-25-15-10-8-14(9-11-15)20(24)26-13-5-4-12-21-18(22)16-6-2-3-7-17(16)19(21)23/h2-3,6-11H,4-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0898 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.56472	SlogP: 2.9284	Reactive groups: 0

Topological Properties
Globularity: 0.0281846	Sterimol/B1: 1.969	Sterimol/B2: 3.99588	Sterimol/B3: 3.99946
Sterimol/B4: 5.895	Sterimol/L: 22.1102

Surface and Volume Properties
Accessible surface: 643.559	Positive charged surface: 410.014	Negative charged surface: 233.545	Volume: 333
Hydrophobic surface: 517.388	Hydrophilic surface: 126.171

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.