MMsINC Database Search


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MMsINC code: MMs01513954

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C)c1cc(ccc1)C(OCC(=O)c1c2c([nH]c1C)cccc2)=O

InChI:

InChI=1/C19H17NO4/c1-12-18(15-8-3-4-9-16(15)20-12)17(21)11-24-19(22)13-6-5-7-14(10-13)23-2/h3-10,20H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7776 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.51953	SlogP: 3.52462	Reactive groups: 0

Topological Properties
Globularity: 0.0444748	Sterimol/B1: 2.16879	Sterimol/B2: 3.80624	Sterimol/B3: 4.05543
Sterimol/B4: 8.4334	Sterimol/L: 18.819

Surface and Volume Properties
Accessible surface: 593.457	Positive charged surface: 352.099	Negative charged surface: 236.538	Volume: 308.875
Hydrophobic surface: 487.312	Hydrophilic surface: 106.145

Pharmacophoric Properties
Hydrogen bond donors: 1	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.