MMsINC Database Search


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MMsINC code: MMs00246690

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O1c2c(N(CC(=O)Nc3ccc(OC)cc3OC)C(=O)C1C)cccc2

InChI:

InChI=1/C19H20N2O5/c1-12-19(23)21(15-6-4-5-7-16(15)26-12)11-18(22)20-14-9-8-13(24-2)10-17(14)25-3/h4-10,12H,11H2,1-3H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.268 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.1046	SlogP: 2.4564	Reactive groups: 0

Topological Properties
Globularity: 0.129135	Sterimol/B1: 2.1161	Sterimol/B2: 3.07287	Sterimol/B3: 6.18418
Sterimol/B4: 7.29726	Sterimol/L: 15.7524

Surface and Volume Properties
Accessible surface: 619.977	Positive charged surface: 439.034	Negative charged surface: 180.943	Volume: 330.25
Hydrophobic surface: 508.529	Hydrophilic surface: 111.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.