MMsINC Database Search


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MMsINC code: MMs00455530

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6398 kcal/mol

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

Topological Properties
Globularity: 0.111487	Sterimol/B1: 1.969	Sterimol/B2: 3.79199	Sterimol/B3: 4.57885
Sterimol/B4: 11.2813	Sterimol/L: 16.3339

Surface and Volume Properties
Accessible surface: 637.064	Positive charged surface: 401.398	Negative charged surface: 231.503	Volume: 340.125
Hydrophobic surface: 523.43	Hydrophilic surface: 113.634

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.