MMsINC Database Search


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

MMsINC code: MMs03471651

Type: Tautomer
Formula: C₁₆H₂₀N₂O₅

SMILES:

Oc1cc(ccc1)C1N(CCNCCO)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H20N2O5/c1-10(20)13-14(11-3-2-4-12(21)9-11)18(16(23)15(13)22)7-5-17-6-8-19/h2-4,9,13-14,17,19,21H,5-8H2,1H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9086 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -1.20285	SlogP: -0.2728	Reactive groups: 0

Topological Properties
Globularity: 0.121218	Sterimol/B1: 2.35075	Sterimol/B2: 4.91169	Sterimol/B3: 5.46557
Sterimol/B4: 6.43535	Sterimol/L: 15.1324

Surface and Volume Properties
Accessible surface: 557.58	Positive charged surface: 370.782	Negative charged surface: 186.798	Volume: 295.25
Hydrophobic surface: 335.928	Hydrophilic surface: 221.652

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

Parent related molecule:

MMs03471650
PUBCHEM-ZINC05976180