MMsINC Database Search


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MMsINC code: MMs00788114

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C19H19NO6/c1-4-26-14-7-5-6-12(10-14)17(21)20-16-11-13(18(22)24-2)8-9-15(16)19(23)25-3/h5-11H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.212 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -4.49592	SlogP: 2.9108	Reactive groups: 0

Topological Properties
Globularity: 0.0174744	Sterimol/B1: 2.55088	Sterimol/B2: 3.54015	Sterimol/B3: 4.56915
Sterimol/B4: 9.18805	Sterimol/L: 18.1104

Surface and Volume Properties
Accessible surface: 638.179	Positive charged surface: 442.652	Negative charged surface: 195.527	Volume: 332.125
Hydrophobic surface: 507.256	Hydrophilic surface: 130.923

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.