MMsINC Database Search


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MMsINC code: MMs01463877

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(CC(OCC(=O)c1c2c([nH]c1)cccc2)=O)c1cc(ccc1)C

InChI:

InChI=1/C19H17NO4/c1-13-5-4-6-14(9-13)23-12-19(22)24-11-18(21)16-10-20-17-8-3-2-7-15(16)17/h2-10,20H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9507 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.7065	SlogP: 3.28122	Reactive groups: 1

Topological Properties
Globularity: 0.00367106	Sterimol/B1: 2.38595	Sterimol/B2: 2.51294	Sterimol/B3: 3.07551
Sterimol/B4: 5.59856	Sterimol/L: 20.9519

Surface and Volume Properties
Accessible surface: 603.119	Positive charged surface: 337.539	Negative charged surface: 259.714	Volume: 310.375
Hydrophobic surface: 476.075	Hydrophilic surface: 127.044

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.