MMsINC Database Search


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

MMsINC code: MMs02686773

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(CC(O)=O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H17NO5/c1-22-14-6-2-12(3-7-14)10-16(19)18-13-4-8-15(9-5-13)23-11-17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5456 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.51294	SlogP: 2.33977	Reactive groups: 0

Topological Properties
Globularity: 0.0379873	Sterimol/B1: 2.35988	Sterimol/B2: 3.45156	Sterimol/B3: 4.24043
Sterimol/B4: 6.23703	Sterimol/L: 20.0534

Surface and Volume Properties
Accessible surface: 588.16	Positive charged surface: 385.36	Negative charged surface: 202.8	Volume: 292.75
Hydrophobic surface: 428.539	Hydrophilic surface: 159.621

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02686774
PUBCHEM-ZINC00454061