MMsINC Database Search


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MMsINC code: MMs02988621

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-25-20(24)18(11-14-12-21-17-10-6-5-9-16(14)17)22-19(23)13-26-15-7-3-2-4-8-15/h2-10,12,18,21H,11,13H2,1H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3508 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.13527	SlogP: 2.44717	Reactive groups: 0

Topological Properties
Globularity: 0.105347	Sterimol/B1: 2.15099	Sterimol/B2: 3.34627	Sterimol/B3: 4.18748
Sterimol/B4: 11.3415	Sterimol/L: 15.3654

Surface and Volume Properties
Accessible surface: 634.265	Positive charged surface: 393.703	Negative charged surface: 237.783	Volume: 338.375
Hydrophobic surface: 514.939	Hydrophilic surface: 119.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.