MMsINC Database Search


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MMsINC code: MMs01058778

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(c1ccc(NCc2c([O-])c([nH+]cc2CO)C)cc1)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-14-20(24)19(15(13-23)11-21-14)12-22-16-7-9-18(10-8-16)25-17-5-3-2-4-6-17/h2-11,22-24H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9553 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.43233	SlogP: 4.38242	Reactive groups: 0

Topological Properties
Globularity: 0.0777486	Sterimol/B1: 2.29118	Sterimol/B2: 3.54654	Sterimol/B3: 5.50378
Sterimol/B4: 8.17423	Sterimol/L: 17.4052

Surface and Volume Properties
Accessible surface: 622.096	Positive charged surface: 392.459	Negative charged surface: 229.637	Volume: 328
Hydrophobic surface: 476.548	Hydrophilic surface: 145.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.