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MMsINC code: MMs01570412

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(CC(=O)NC12CC3CC(C1)CC(C2)C3)c1ccccc1C(O)=O

InChI:

InChI=1/C19H23NO4/c21-17(11-24-16-4-2-1-3-15(16)18(22)23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23)/t12-,13+,14-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1332 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -4.40371	SlogP: 2.8486	Reactive groups: 0

Topological Properties
Globularity: 0.0572926	Sterimol/B1: 3.49475	Sterimol/B2: 3.62291	Sterimol/B3: 3.62569
Sterimol/B4: 6.3268	Sterimol/L: 16.3972

Surface and Volume Properties
Accessible surface: 565.507	Positive charged surface: 402.532	Negative charged surface: 162.975	Volume: 312.25
Hydrophobic surface: 443.476	Hydrophilic surface: 122.031

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01570413
ENAMINE-ZINC04965589