MMsINC Database Search


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

MMsINC code: MMs01844088

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1cc2c([nH]c(C)c2C(OC)=O)cc1

InChI:

InChI=1/C20H19NO5/c1-12-18(20(23)25-3)16-10-15(8-9-17(16)21-12)26-11-13-4-6-14(7-5-13)19(22)24-2/h4-10,21H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9512 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.56991	SlogP: 3.89492	Reactive groups: 0

Topological Properties
Globularity: 0.032306	Sterimol/B1: 3.5545	Sterimol/B2: 3.83785	Sterimol/B3: 4.8764
Sterimol/B4: 6.42596	Sterimol/L: 19.7515

Surface and Volume Properties
Accessible surface: 655.403	Positive charged surface: 422.804	Negative charged surface: 227.063	Volume: 336.375
Hydrophobic surface: 541.459	Hydrophilic surface: 113.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.