MMsINC Database Search


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MMsINC code: MMs00246845

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)Nc1cc(OC)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.192 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.25131	SlogP: 2.37632	Reactive groups: 0

Topological Properties
Globularity: 0.135892	Sterimol/B1: 1.969	Sterimol/B2: 3.13745	Sterimol/B3: 5.45754
Sterimol/B4: 8.68285	Sterimol/L: 15.1607

Surface and Volume Properties
Accessible surface: 618.93	Positive charged surface: 441.631	Negative charged surface: 177.3	Volume: 331
Hydrophobic surface: 516.23	Hydrophilic surface: 102.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.