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MMsINC code: MMs01697153

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(CC(O)=O)c1ccc(cc1OC)\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO4/c1-24-19-12-14(7-11-18(19)25-13-20(22)23)6-9-16-10-8-15-4-2-3-5-17(15)21-16/h2-12H,13H2,1H3,(H,22,23)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.929 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -4.47022	SlogP: 3.8772	Reactive groups: 0

Topological Properties
Globularity: 0.00319283	Sterimol/B1: 2.3383	Sterimol/B2: 2.37381	Sterimol/B3: 2.3796
Sterimol/B4: 8.31752	Sterimol/L: 20.259

Surface and Volume Properties
Accessible surface: 621.405	Positive charged surface: 369.875	Negative charged surface: 245.847	Volume: 321.375
Hydrophobic surface: 482.341	Hydrophilic surface: 139.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01697154
ENAMINE-ZINC06787259