MMsINC Database Search


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

MMsINC code: MMs00061686

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O(CC)c1cc(ccc1)C1C(C=NC=C1C(OC)=O)C(OC)=O

InChI:

InChI=1/C17H19NO5/c1-4-23-12-7-5-6-11(8-12)15-13(16(19)21-2)9-18-10-14(15)17(20)22-3/h5-10,13,15H,4H2,1-3H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4034 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -2.8032	SlogP: 2.0994	Reactive groups: 0

Topological Properties
Globularity: 0.169184	Sterimol/B1: 2.90499	Sterimol/B2: 4.39905	Sterimol/B3: 5.78375
Sterimol/B4: 6.2303	Sterimol/L: 16.0284

Surface and Volume Properties
Accessible surface: 571.185	Positive charged surface: 433.659	Negative charged surface: 137.527	Volume: 299.75
Hydrophobic surface: 459.93	Hydrophilic surface: 111.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.