MMsINC Database Search


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MMsINC code: MMs02653081

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O\1c2c(ccc(O)c2O)C(=O)/C/1=C\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H19NO4/c1-3-20(4-2)13-7-5-12(6-8-13)11-16-17(22)14-9-10-15(21)18(23)19(14)24-16/h5-11,21,23H,3-4H2,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.029 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.40642	SlogP: 3.5602	Reactive groups: 1

Topological Properties
Globularity: 0.025344	Sterimol/B1: 2.79445	Sterimol/B2: 3.25208	Sterimol/B3: 3.2586
Sterimol/B4: 6.47498	Sterimol/L: 17.6723

Surface and Volume Properties
Accessible surface: 571.349	Positive charged surface: 370.736	Negative charged surface: 200.612	Volume: 311.75
Hydrophobic surface: 392.052	Hydrophilic surface: 179.297

Pharmacophoric Properties
Hydrogen bond donors: 2	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.