MMsINC Database Search


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MMsINC code: MMs00096149

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(C)c1ccc(N2C(=O)c3c(ccc(c3)C(OC(C)C)=O)C2=O)cc1

InChI:

InChI=1/C19H17NO5/c1-11(2)25-19(23)12-4-9-15-16(10-12)18(22)20(17(15)21)13-5-7-14(24-3)8-6-13/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6761 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.84512	SlogP: 3.061	Reactive groups: 0

Topological Properties
Globularity: 0.0143558	Sterimol/B1: 2.07907	Sterimol/B2: 2.6032	Sterimol/B3: 4.55622
Sterimol/B4: 5.57659	Sterimol/L: 20.4819

Surface and Volume Properties
Accessible surface: 592.608	Positive charged surface: 364.093	Negative charged surface: 228.516	Volume: 312.875
Hydrophobic surface: 439.758	Hydrophilic surface: 152.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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.