MMsINC Database Search


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MMsINC code: MMs00142254

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(c1cc(ccc1)C1NC(=O)NC(C)=C1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-3-25-19(23)17-13(2)21-20(24)22-18(17)14-8-7-11-16(12-14)26-15-9-5-4-6-10-15/h4-12,18H,3H2,1-2H3,(H2,21,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0863 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.62748	SlogP: 3.7654	Reactive groups: 0

Topological Properties
Globularity: 0.10165	Sterimol/B1: 2.55714	Sterimol/B2: 3.11993	Sterimol/B3: 4.96204
Sterimol/B4: 9.22209	Sterimol/L: 15.7941

Surface and Volume Properties
Accessible surface: 582.066	Positive charged surface: 360.262	Negative charged surface: 221.803	Volume: 334.375
Hydrophobic surface: 449.453	Hydrophilic surface: 132.613

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