MMsINC Database Search


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MMsINC code: MMs01736130

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(CC)c1ccc(N\C(=C/C(=O)c2ccccc2)\C(OC)=O)cc1

InChI:

InChI=1/C19H19NO4/c1-3-24-16-11-9-15(10-12-16)20-17(19(22)23-2)13-18(21)14-7-5-4-6-8-14/h4-13,20H,3H2,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.31 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.63772	SlogP: 3.437	Reactive groups: 1

Topological Properties
Globularity: 0.0952838	Sterimol/B1: 2.34691	Sterimol/B2: 4.31606	Sterimol/B3: 5.64406
Sterimol/B4: 5.95784	Sterimol/L: 18.1594

Surface and Volume Properties
Accessible surface: 602.045	Positive charged surface: 382.501	Negative charged surface: 219.544	Volume: 318.75
Hydrophobic surface: 504.955	Hydrophilic surface: 97.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.