MMsINC Database Search


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

MMsINC code: MMs00342566

Type: Neutral
Formula: C₁₆H₂₁NO₆

SMILES:

O=C1c2c([nH]c(C(OCCOC)=O)c2C)CC(C)C1C(OC)=O

InChI:

InChI=1/C16H21NO6/c1-8-7-10-12(14(18)11(8)15(19)22-4)9(2)13(17-10)16(20)23-6-5-21-3/h8,11,17H,5-7H2,1-4H3/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4436 kcal/mol

Physical Properties
Molecular Weight: 323.345 g/mol	logS: -2.1892	SlogP: 1.29039	Reactive groups: 0

Topological Properties
Globularity: 0.0363715	Sterimol/B1: 2.079	Sterimol/B2: 2.91881	Sterimol/B3: 3.72264
Sterimol/B4: 7.20234	Sterimol/L: 18.2962

Surface and Volume Properties
Accessible surface: 587.348	Positive charged surface: 463.525	Negative charged surface: 123.823	Volume: 300.125
Hydrophobic surface: 447.121	Hydrophilic surface: 140.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.