MMsINC Database Search


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MMsINC code: MMs00675895

Type: Neutral
Formula: C₁₉H₂₁NO₇

SMILES:

O(CC(=O)Nc1cc(OC)c(OC)cc1C(OC)=O)c1ccccc1OC

InChI:

InChI=1/C19H21NO7/c1-23-14-7-5-6-8-15(14)27-11-18(21)20-13-10-17(25-3)16(24-2)9-12(13)19(22)26-4/h5-10H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.412 kcal/mol

Physical Properties
Molecular Weight: 375.377 g/mol	logS: -3.96456	SlogP: 2.5165	Reactive groups: 0

Topological Properties
Globularity: 0.0288126	Sterimol/B1: 2.28903	Sterimol/B2: 4.30263	Sterimol/B3: 4.43687
Sterimol/B4: 8.64643	Sterimol/L: 18.1369

Surface and Volume Properties
Accessible surface: 663.515	Positive charged surface: 521.393	Negative charged surface: 142.122	Volume: 347.875
Hydrophobic surface: 565.758	Hydrophilic surface: 97.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.