MMsINC Database Search


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MMsINC code: MMs02625653

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)=116.615 kcal/mol

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

Topological Properties
Globularity: 0.0354085	Sterimol/B1: 2.07156	Sterimol/B2: 4.32945	Sterimol/B3: 4.80092
Sterimol/B4: 5.77698	Sterimol/L: 16.8668

Surface and Volume Properties
Accessible surface: 581.176	Positive charged surface: 364.248	Negative charged surface: 216.928	Volume: 311.375
Hydrophobic surface: 384.002	Hydrophilic surface: 197.174

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.