MMsINC Database Search


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MMsINC code: MMs01790195

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1c2c(cc(O)c(c2)C)C(=CC1=O)CNc1ccccc1C(OCC)=O

InChI:

InChI=1/C20H19NO5/c1-3-25-20(24)14-6-4-5-7-16(14)21-11-13-9-19(23)26-18-8-12(2)17(22)10-15(13)18/h4-10,21-22H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0928 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.87885	SlogP: 3.29182	Reactive groups: 0

Topological Properties
Globularity: 0.194615	Sterimol/B1: 2.44098	Sterimol/B2: 5.15317	Sterimol/B3: 5.33009
Sterimol/B4: 9.3607	Sterimol/L: 14.8133

Surface and Volume Properties
Accessible surface: 622.382	Positive charged surface: 385.341	Negative charged surface: 237.041	Volume: 330.375
Hydrophobic surface: 456.331	Hydrophilic surface: 166.051

Pharmacophoric Properties
Hydrogen bond donors: 2	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.