MMsINC Database Search


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MMsINC code: MMs01244175

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)\C=C\C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C19H19NO4/c1-23-17-10-7-15(8-11-17)9-12-19(22)24-14-18(21)20-13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,20,21)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.865 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.26328	SlogP: 2.8344	Reactive groups: 0

Topological Properties
Globularity: 0.0184904	Sterimol/B1: 1.969	Sterimol/B2: 3.61697	Sterimol/B3: 3.6184
Sterimol/B4: 6.21901	Sterimol/L: 22.4868

Surface and Volume Properties
Accessible surface: 641.633	Positive charged surface: 393.066	Negative charged surface: 248.567	Volume: 319.875
Hydrophobic surface: 527.878	Hydrophilic surface: 113.755

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.