MMsINC Database Search


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MMsINC code: MMs00189301

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7418 kcal/mol

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

Topological Properties
Globularity: 0.0910611	Sterimol/B1: 2.26428	Sterimol/B2: 2.51077	Sterimol/B3: 4.72338
Sterimol/B4: 9.1818	Sterimol/L: 16.7873

Surface and Volume Properties
Accessible surface: 586.497	Positive charged surface: 340.973	Negative charged surface: 245.524	Volume: 333
Hydrophobic surface: 434.638	Hydrophilic surface: 151.859

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.