MMsINC Database Search


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MMsINC code: MMs00788524

Type: Tautomer
Formula: C₁₉H₁₉NO₄

SMILES:

Oc1cc(ccc1O)C1C2C(=NC3=C1C(=O)CCC3)CCCC2=O

InChI:

InChI=1/C19H19NO4/c21-13-8-7-10(9-16(13)24)17-18-11(3-1-5-14(18)22)20-12-4-2-6-15(23)19(12)17/h7-9,17-18,21,24H,1-6H2/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.941 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -2.37457	SlogP: 3.0123	Reactive groups: 1

Topological Properties
Globularity: 0.202895	Sterimol/B1: 3.22153	Sterimol/B2: 4.38343	Sterimol/B3: 4.6673
Sterimol/B4: 7.142	Sterimol/L: 12.4677

Surface and Volume Properties
Accessible surface: 518.776	Positive charged surface: 374.171	Negative charged surface: 144.605	Volume: 297.5
Hydrophobic surface: 375.969	Hydrophilic surface: 142.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00788523
CHEMBRIDGE-ZINC04809960