MMsINC Database Search


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

MMsINC code: MMs01985516

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(=O)c1ccc(NC(OCCCC)=O)cc1)C(C)C

InChI:

InChI=1/C15H21NO4/c1-4-5-10-19-15(18)16-13-8-6-12(7-9-13)14(17)20-11(2)3/h6-9,11H,4-5,10H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3551 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.74414	SlogP: 3.6004	Reactive groups: 0

Topological Properties
Globularity: 0.0191931	Sterimol/B1: 3.19188	Sterimol/B2: 3.24183	Sterimol/B3: 3.48763
Sterimol/B4: 5.64813	Sterimol/L: 19.7791

Surface and Volume Properties
Accessible surface: 582.248	Positive charged surface: 398.625	Negative charged surface: 183.623	Volume: 283.125
Hydrophobic surface: 423.83	Hydrophilic surface: 158.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.