MMsINC Database Search


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MMsINC code: MMs02635623

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C19H19NO5/c1-23-14-10-8-13(17(12-14)24-2)9-11-18(21)20-16-7-5-4-6-15(16)19(22)25-3/h4-12H,1-3H3,(H,20,21)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.862 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.34318	SlogP: 3.1423	Reactive groups: 0

Topological Properties
Globularity: 0.0220412	Sterimol/B1: 2.48476	Sterimol/B2: 2.7839	Sterimol/B3: 3.72925
Sterimol/B4: 8.45875	Sterimol/L: 17.3058

Surface and Volume Properties
Accessible surface: 631.109	Positive charged surface: 446.009	Negative charged surface: 185.099	Volume: 323.75
Hydrophobic surface: 549.231	Hydrophilic surface: 81.878

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.