MMsINC Database Search


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

MMsINC code: MMs00802230

Type: Ionized
Formula: C₁₈H₁₅NO₅-2

SMILES:

O=C([O-])c1ccc(NC(=O)CC(CC(=O)[O-])c2ccccc2)cc1

InChI:

InChI=1/C18H17NO5/c20-16(19-15-8-6-13(7-9-15)18(23)24)10-14(11-17(21)22)12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/p-2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1514 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -3.54088	SlogP: 0.3025	Reactive groups: 0

Topological Properties
Globularity: 0.0602535	Sterimol/B1: 2.84403	Sterimol/B2: 2.98372	Sterimol/B3: 5.21275
Sterimol/B4: 6.26564	Sterimol/L: 18.0466

Surface and Volume Properties
Accessible surface: 569.178	Positive charged surface: 271.205	Negative charged surface: 297.973	Volume: 303.25
Hydrophobic surface: 356.254	Hydrophilic surface: 212.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00802229
CHEMBRIDGE-ZINC04845808