MMsINC Database Search


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MMsINC code: MMs01660748

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(CC(OCC(=O)c1c2c([nH]c1)cccc2)=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1211 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.39305	SlogP: 3.28122	Reactive groups: 1

Topological Properties
Globularity: 0.00407965	Sterimol/B1: 1.99836	Sterimol/B2: 2.38418	Sterimol/B3: 2.51274
Sterimol/B4: 6.82527	Sterimol/L: 20.002

Surface and Volume Properties
Accessible surface: 602.717	Positive charged surface: 339.561	Negative charged surface: 257.538	Volume: 310.75
Hydrophobic surface: 479.507	Hydrophilic surface: 123.21

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.