MMsINC Database Search


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

MMsINC code: MMs01587899

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

o1cccc1\C=C\C(OCC(=O)c1cc(n(C)c1C)C)=O

InChI:

InChI=1/C16H17NO4/c1-11-9-14(12(2)17(11)3)15(18)10-21-16(19)7-6-13-5-4-8-20-13/h4-9H,10H2,1-3H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.091 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.08726	SlogP: 3.03344	Reactive groups: 0

Topological Properties
Globularity: 0.00659687	Sterimol/B1: 2.33029	Sterimol/B2: 2.51094	Sterimol/B3: 2.51181
Sterimol/B4: 6.73985	Sterimol/L: 19.0201

Surface and Volume Properties
Accessible surface: 561.032	Positive charged surface: 327.516	Negative charged surface: 233.515	Volume: 282.125
Hydrophobic surface: 471.105	Hydrophilic surface: 89.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.