MMsINC Database Search


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

MMsINC code: MMs00794724

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C)c1ccccc1NC(=O)COc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H15NO5/c1-21-14-5-3-2-4-13(14)17-15(18)10-22-12-8-6-11(7-9-12)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8063 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.45147	SlogP: 2.4109	Reactive groups: 0

Topological Properties
Globularity: 0.0106486	Sterimol/B1: 2.37742	Sterimol/B2: 2.5317	Sterimol/B3: 3.01718
Sterimol/B4: 7.37881	Sterimol/L: 17.7324

Surface and Volume Properties
Accessible surface: 552.799	Positive charged surface: 351.901	Negative charged surface: 200.899	Volume: 276.5
Hydrophobic surface: 398.002	Hydrophilic surface: 154.797

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

MMs00794725
CHEMBRIDGE-ZINC04831868