MMsINC Database Search


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

MMsINC code: MMs02313727

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(C(=O)C(Cc1cc(NC(=O)C)ccc1)C(OCC)=O)CC

InChI:

InChI=1/C16H21NO5/c1-4-21-15(19)14(16(20)22-5-2)10-12-7-6-8-13(9-12)17-11(3)18/h6-9,14H,4-5,10H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5814 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.8566	SlogP: 1.92987	Reactive groups: 0

Topological Properties
Globularity: 0.0595169	Sterimol/B1: 2.55158	Sterimol/B2: 3.65978	Sterimol/B3: 4.02244
Sterimol/B4: 6.30865	Sterimol/L: 16.7129

Surface and Volume Properties
Accessible surface: 544.818	Positive charged surface: 366.843	Negative charged surface: 177.975	Volume: 297.75
Hydrophobic surface: 411.774	Hydrophilic surface: 133.044

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.