MMsINC Database Search


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MMsINC code: MMs01522556

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(CC(=O)Nc1cc(OC)cc(OC)c1)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C19H21NO6/c1-12(21)13-5-6-17(18(7-13)25-4)26-11-19(22)20-14-8-15(23-2)10-16(9-14)24-3/h5-10H,11H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.337 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.8951	SlogP: 2.9325	Reactive groups: 0

Topological Properties
Globularity: 0.016645	Sterimol/B1: 2.2277	Sterimol/B2: 2.56418	Sterimol/B3: 3.34732
Sterimol/B4: 7.87112	Sterimol/L: 19.8684

Surface and Volume Properties
Accessible surface: 647.262	Positive charged surface: 468.288	Negative charged surface: 178.974	Volume: 338.375
Hydrophobic surface: 522.076	Hydrophilic surface: 125.186

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.