MMsINC Database Search


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MMsINC code: MMs00788279

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1CO)cccc2)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H20N2O4/c1-13(23)14-6-8-16(9-7-14)25-12-15(24)10-21-18-5-3-2-4-17(18)20-19(21)11-22/h2-9,15,22,24H,10-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4085 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.25588	SlogP: 2.7039	Reactive groups: 0

Topological Properties
Globularity: 0.0567027	Sterimol/B1: 2.14799	Sterimol/B2: 4.81422	Sterimol/B3: 5.60696
Sterimol/B4: 5.87372	Sterimol/L: 18.7263

Surface and Volume Properties
Accessible surface: 607.786	Positive charged surface: 369.207	Negative charged surface: 238.579	Volume: 327.25
Hydrophobic surface: 448.584	Hydrophilic surface: 159.202

Pharmacophoric Properties
Hydrogen bond donors: 2	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.