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MMsINC code: MMs03101548

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(C)c1cc2c(n(C(=O)\C=C\c3ccccc3)c(C)c2CC(O)=O)cc1

InChI:

InChI=1/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.617 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -4.62446	SlogP: 3.93899	Reactive groups: 0

Topological Properties
Globularity: 0.0814796	Sterimol/B1: 2.93693	Sterimol/B2: 4.04254	Sterimol/B3: 4.5652
Sterimol/B4: 9.18038	Sterimol/L: 16.1889

Surface and Volume Properties
Accessible surface: 625.657	Positive charged surface: 362.441	Negative charged surface: 259.354	Volume: 337.25
Hydrophobic surface: 496.497	Hydrophilic surface: 129.16

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03101549
PUBCHEM-ZINC04212527