MMsINC Database Search


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MMsINC code: MMs01731597

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccc(cc1)\C=C\C(=N\O)\C

InChI:

InChI=1/C19H19NO4/c1-14(20-22)3-4-15-7-11-18(12-8-15)24-13-16-5-9-17(10-6-16)19(21)23-2/h3-12,22H,13H2,1-2H3/b4-3+,20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.49 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.2182	SlogP: 4.1819	Reactive groups: 0

Topological Properties
Globularity: 0.0257888	Sterimol/B1: 3.15683	Sterimol/B2: 3.35388	Sterimol/B3: 4.15116
Sterimol/B4: 5.749	Sterimol/L: 21.2858

Surface and Volume Properties
Accessible surface: 624.066	Positive charged surface: 382.129	Negative charged surface: 241.937	Volume: 320.375
Hydrophobic surface: 490.805	Hydrophilic surface: 133.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.