MMsINC Database Search


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MMsINC code: MMs00523487

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C19H20N2O4/c1-13(22)14-7-8-18(19(9-14)24-2)25-11-15(23)10-21-12-20-16-5-3-4-6-17(16)21/h3-9,12,15,23H,10-11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2985 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.70342	SlogP: 2.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0770611	Sterimol/B1: 2.1255	Sterimol/B2: 3.94916	Sterimol/B3: 5.20821
Sterimol/B4: 7.95256	Sterimol/L: 18.5765

Surface and Volume Properties
Accessible surface: 621.283	Positive charged surface: 407.863	Negative charged surface: 213.42	Volume: 326.125
Hydrophobic surface: 502.386	Hydrophilic surface: 118.897

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.