MMsINC Database Search


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MMsINC code: MMs00189300

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

Oc1cc(ccc1)C1NC(=O)NC(C)=C1C(OCCc1ccccc1)=O

InChI:

InChI=1/C20H20N2O4/c1-13-17(19(24)26-11-10-14-6-3-2-4-7-14)18(22-20(25)21-13)15-8-5-9-16(23)12-15/h2-9,12,18,23H,10-11H2,1H3,(H2,21,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8418 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.98498	SlogP: 2.90147	Reactive groups: 0

Topological Properties
Globularity: 0.10031	Sterimol/B1: 2.30437	Sterimol/B2: 2.70453	Sterimol/B3: 4.62007
Sterimol/B4: 9.08903	Sterimol/L: 16.8133

Surface and Volume Properties
Accessible surface: 594.59	Positive charged surface: 357.79	Negative charged surface: 236.8	Volume: 334.125
Hydrophobic surface: 435.432	Hydrophilic surface: 159.158

Pharmacophoric Properties
Hydrogen bond donors: 3	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.