MMsINC Database Search


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

MMsINC code: MMs02588689

Type: Neutral
Formula: C₂₀H₁₇NO₆

SMILES:

O1CC(=Cc2c1cccc2)C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C20H17NO6/c1-25-19(23)13-7-8-15(20(24)26-2)16(10-13)21-18(22)14-9-12-5-3-4-6-17(12)27-11-14/h3-10H,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.445 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -4.83296	SlogP: 2.6743	Reactive groups: 0

Topological Properties
Globularity: 0.0180309	Sterimol/B1: 2.15453	Sterimol/B2: 2.70666	Sterimol/B3: 3.30748
Sterimol/B4: 11.0167	Sterimol/L: 18.4653

Surface and Volume Properties
Accessible surface: 625.698	Positive charged surface: 423.423	Negative charged surface: 202.275	Volume: 334.375
Hydrophobic surface: 506.199	Hydrophilic surface: 119.499

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