MMsINC Database Search


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MMsINC code: MMs00867125

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O(C(=O)c1nc(ccc1)C(OC(C)C)=O)c1ccc(cc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.086 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -4.29173	SlogP: 3.0427	Reactive groups: 0

Topological Properties
Globularity: 0.0437189	Sterimol/B1: 2.36293	Sterimol/B2: 4.30801	Sterimol/B3: 5.03165
Sterimol/B4: 7.61195	Sterimol/L: 19.0042

Surface and Volume Properties
Accessible surface: 672.37	Positive charged surface: 415.936	Negative charged surface: 256.434	Volume: 334.5
Hydrophobic surface: 473.702	Hydrophilic surface: 198.668

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.