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MMsINC code: MMs00788523

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

Oc1cc(ccc1O)C1C2C(=NC=3C1C(=O)CCC=3)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/h3,7-9,17-19,21,24H,1-2,4-6H2/t17-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5008 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -1.91969	SlogP: 2.8682	Reactive groups: 0

Topological Properties
Globularity: 0.318205	Sterimol/B1: 3.35229	Sterimol/B2: 5.03895	Sterimol/B3: 5.32896
Sterimol/B4: 5.49117	Sterimol/L: 11.7413

Surface and Volume Properties
Accessible surface: 501.816	Positive charged surface: 344.548	Negative charged surface: 157.268	Volume: 296.5
Hydrophobic surface: 330.28	Hydrophilic surface: 171.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00788524
CHEMBRIDGE-ZINC04809960