MMsINC Database Search


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

MMsINC code: MMs00918593

Type: Neutral
Formula: C₁₆H₁₉NO₆

SMILES:

OC1(CC(=O)C(C(OC)=O)C(C1C(OC)=O)c1cccnc1)C

InChI:

InChI=1/C16H19NO6/c1-16(21)7-10(18)12(14(19)22-2)11(13(16)15(20)23-3)9-5-4-6-17-8-9/h4-6,8,11-13,21H,7H2,1-3H3/t11-,12-,13+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.465 kcal/mol

Physical Properties
Molecular Weight: 321.329 g/mol	logS: -0.85241	SlogP: 0.4674	Reactive groups: 0

Topological Properties
Globularity: 0.257571	Sterimol/B1: 2.84711	Sterimol/B2: 3.38757	Sterimol/B3: 4.77082
Sterimol/B4: 7.37159	Sterimol/L: 14.4085

Surface and Volume Properties
Accessible surface: 501.794	Positive charged surface: 401.932	Negative charged surface: 99.8623	Volume: 284.125
Hydrophobic surface: 385.465	Hydrophilic surface: 116.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.