MMsINC Database Search


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

MMsINC code: MMs01215344

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(CC(=O)c1c(C)c([nH]c1C)C(OC)=O)c1ccccc1

InChI:

InChI=1/C16H17NO4/c1-10-14(11(2)17-15(10)16(19)20-3)13(18)9-21-12-7-5-4-6-8-12/h4-8,17H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.162 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.98624	SlogP: 2.67984	Reactive groups: 0

Topological Properties
Globularity: 0.0746616	Sterimol/B1: 2.2351	Sterimol/B2: 2.74171	Sterimol/B3: 5.43106
Sterimol/B4: 7.10911	Sterimol/L: 17.4535

Surface and Volume Properties
Accessible surface: 548.885	Positive charged surface: 342.08	Negative charged surface: 206.805	Volume: 278.25
Hydrophobic surface: 441.782	Hydrophilic surface: 107.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.