MMsINC Database Search


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MMsINC code: MMs00341299

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C20H20N2O4/c1-13(23)26-16-5-3-14(4-6-16)20(24)21-10-9-15-12-22-19-8-7-17(25-2)11-18(15)19/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.994 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.05418	SlogP: 3.07427	Reactive groups: 0

Topological Properties
Globularity: 0.0333928	Sterimol/B1: 2.98777	Sterimol/B2: 4.68458	Sterimol/B3: 5.36686
Sterimol/B4: 5.64851	Sterimol/L: 20.2636

Surface and Volume Properties
Accessible surface: 643.874	Positive charged surface: 408.937	Negative charged surface: 229.999	Volume: 339.625
Hydrophobic surface: 501.773	Hydrophilic surface: 142.101

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