MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00632034

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(C)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C21H17NO4/c1-26-15-12-10-14(11-13-15)22-20(23)18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.975 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.80103	SlogP: 4.3127	Reactive groups: 0

Topological Properties
Globularity: 0.131516	Sterimol/B1: 3.05294	Sterimol/B2: 5.26296	Sterimol/B3: 5.89764
Sterimol/B4: 6.65878	Sterimol/L: 15.6877

Surface and Volume Properties
Accessible surface: 582.871	Positive charged surface: 362.995	Negative charged surface: 218.517	Volume: 325.625
Hydrophobic surface: 491.894	Hydrophilic surface: 90.977

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00632035
CHEMBRIDGE-ZINC00554471