MMsINC Database Search


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MMsINC code: MMs00647405

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2cc(O)ccc2)cc1

InChI:

InChI=1/C20H20N2O4/c1-3-25-15-8-9-18-16(11-15)19(17(12-21-18)20(24)26-4-2)22-13-6-5-7-14(23)10-13/h5-12,23H,3-4H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.173 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.31832	SlogP: 4.2594	Reactive groups: 0

Topological Properties
Globularity: 0.0690829	Sterimol/B1: 2.92016	Sterimol/B2: 4.96067	Sterimol/B3: 5.43702
Sterimol/B4: 7.15998	Sterimol/L: 18.0425

Surface and Volume Properties
Accessible surface: 628.799	Positive charged surface: 434.982	Negative charged surface: 191.025	Volume: 337
Hydrophobic surface: 465.966	Hydrophilic surface: 162.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.