MMsINC Database Search


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MMsINC code: MMs00501927

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C)c1ccc(-n2c3c(cc(O)cc3)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C19H19NO4/c1-4-24-19(22)18-12(2)20(13-5-8-15(23-3)9-6-13)17-10-7-14(21)11-16(17)18/h5-11,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0669 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.10341	SlogP: 3.82982	Reactive groups: 0

Topological Properties
Globularity: 0.0566643	Sterimol/B1: 2.27528	Sterimol/B2: 2.75036	Sterimol/B3: 4.64913
Sterimol/B4: 8.71012	Sterimol/L: 17.5497

Surface and Volume Properties
Accessible surface: 594.499	Positive charged surface: 385.01	Negative charged surface: 203.789	Volume: 316.25
Hydrophobic surface: 474.051	Hydrophilic surface: 120.448

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.