MMsINC Database Search


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

MMsINC code: MMs01280802

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O1CCOc2c1cc(NC(=O)COC(=O)c1cc(OC)ccc1)cc2

InChI:

InChI=1/C18H17NO6/c1-22-14-4-2-3-12(9-14)18(21)25-11-17(20)19-13-5-6-15-16(10-13)24-8-7-23-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.291 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.06302	SlogP: 2.2619	Reactive groups: 0

Topological Properties
Globularity: 0.0154521	Sterimol/B1: 3.24626	Sterimol/B2: 3.35912	Sterimol/B3: 4.20243
Sterimol/B4: 4.31815	Sterimol/L: 21.3308

Surface and Volume Properties
Accessible surface: 608.925	Positive charged surface: 423.775	Negative charged surface: 185.149	Volume: 313.125
Hydrophobic surface: 491.842	Hydrophilic surface: 117.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.