MMsINC Database Search


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

MMsINC code: MMs02900929

Type: Ionized
Formula: C₉H₇NO₄-2

SMILES:

O=C([O-])c1ccc(cc1)C(N)C(=O)[O-]

InChI:

InChI=1/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/p-2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.586 kcal/mol

Physical Properties
Molecular Weight: 193.158 g/mol	logS: -1.53594	SlogP: -2.1047	Reactive groups: 0

Topological Properties
Globularity: 0.0826413	Sterimol/B1: 2.48497	Sterimol/B2: 3.43669	Sterimol/B3: 3.44582
Sterimol/B4: 5.00603	Sterimol/L: 12.1102

Surface and Volume Properties
Accessible surface: 366.477	Positive charged surface: 154.78	Negative charged surface: 211.697	Volume: 166.375
Hydrophobic surface: 143.009	Hydrophilic surface: 223.468

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:

MMs02900928
PUBCHEM-ZINC02559033