MMsINC Database Search


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

MMsINC code: MMs02809291

Type: Ionized
Formula: C₁₂H₈NO₄-

SMILES:

O(C(=O)c1nc2c(cc1C(=O)[O-])cccc2)C

InChI:

InChI=1/C12H9NO4/c1-17-12(16)10-8(11(14)15)6-7-4-2-3-5-9(7)13-10/h2-6H,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2044 kcal/mol

Physical Properties
Molecular Weight: 230.199 g/mol	logS: -2.73792	SlogP: 0.3849	Reactive groups: 0

Topological Properties
Globularity: 0.0276954	Sterimol/B1: 2.39117	Sterimol/B2: 2.95702	Sterimol/B3: 3.69009
Sterimol/B4: 6.80986	Sterimol/L: 12.8614

Surface and Volume Properties
Accessible surface: 418.877	Positive charged surface: 220.647	Negative charged surface: 193.039	Volume: 201.875
Hydrophobic surface: 280.408	Hydrophilic surface: 138.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02809290
PUBCHEM-ZINC01462350