MMsINC Database Search


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MMsINC code: MMs00807571

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O1CCOc2c1cc(NC(=O)COc1ccc(cc1OCC)C=O)cc2

InChI:

InChI=1/C19H19NO6/c1-2-23-17-9-13(11-21)3-5-16(17)26-12-19(22)20-14-4-6-15-18(10-14)25-8-7-24-15/h3-6,9-11H,2,7-8,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.985 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -4.06499	SlogP: 2.6865	Reactive groups: 1

Topological Properties
Globularity: 0.0186972	Sterimol/B1: 2.13538	Sterimol/B2: 3.19988	Sterimol/B3: 3.36189
Sterimol/B4: 8.96148	Sterimol/L: 19.4487

Surface and Volume Properties
Accessible surface: 640.874	Positive charged surface: 448.163	Negative charged surface: 192.711	Volume: 327.5
Hydrophobic surface: 475.02	Hydrophilic surface: 165.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.