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MMsINC code: MMs01196743

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C)c1cc(ccc1OC)C(CC(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19NO4/c1-23-17-8-7-12(9-18(17)24-2)14(10-19(21)22)15-11-20-16-6-4-3-5-13(15)16/h3-9,11,14,20H,10H2,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9546 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.33079	SlogP: 3.7917	Reactive groups: 0

Topological Properties
Globularity: 0.274551	Sterimol/B1: 2.67652	Sterimol/B2: 3.02504	Sterimol/B3: 7.13494
Sterimol/B4: 7.18441	Sterimol/L: 14.8992

Surface and Volume Properties
Accessible surface: 576.507	Positive charged surface: 395.159	Negative charged surface: 178.114	Volume: 308.875
Hydrophobic surface: 438.274	Hydrophilic surface: 138.233

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01196744
COMGENEX-ZINC06733950