MMsINC Database Search


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MMsINC code: MMs03652929

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(CCC)c1ccc(cc1OC)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H19NO4/c1-3-10-24-16-9-8-13(11-17(16)23-2)12-20-18(21)14-6-4-5-7-15(14)19(20)22/h4-9,11H,3,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9455 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.33237	SlogP: 3.5466	Reactive groups: 0

Topological Properties
Globularity: 0.106729	Sterimol/B1: 2.78706	Sterimol/B2: 3.32602	Sterimol/B3: 5.26927
Sterimol/B4: 7.99793	Sterimol/L: 16.912

Surface and Volume Properties
Accessible surface: 595.9	Positive charged surface: 399.258	Negative charged surface: 196.642	Volume: 314
Hydrophobic surface: 483.388	Hydrophilic surface: 112.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.