MMsINC Database Search


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MMsINC code: MMs01356551

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C19H19NO5/c1-23-16-9-7-13(11-17(16)24-2)8-10-18(21)20-15-6-4-5-14(12-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.341 kcal/mol

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

Topological Properties
Globularity: 0.0196731	Sterimol/B1: 2.51385	Sterimol/B2: 3.49372	Sterimol/B3: 4.02825
Sterimol/B4: 7.17892	Sterimol/L: 20.0999

Surface and Volume Properties
Accessible surface: 636.083	Positive charged surface: 444.229	Negative charged surface: 191.854	Volume: 324.5
Hydrophobic surface: 532.212	Hydrophilic surface: 103.871

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.