MMsINC Database Search


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MMsINC code: MMs00049592

Type: Ionized
Formula: C₉H₈NO₅-

SMILES:

O(CCC(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H9NO5/c11-9(12)5-6-15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6416 kcal/mol

Physical Properties
Molecular Weight: 210.165 g/mol	logS: -2.3637	SlogP: 0.1136	Reactive groups: 0

Topological Properties
Globularity: 0.0137842	Sterimol/B1: 2.38252	Sterimol/B2: 2.38458	Sterimol/B3: 2.7921
Sterimol/B4: 4.90362	Sterimol/L: 14.5526

Surface and Volume Properties
Accessible surface: 400.278	Positive charged surface: 177.349	Negative charged surface: 222.929	Volume: 177.75
Hydrophobic surface: 213.131	Hydrophilic surface: 187.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00049591
APOLLO-ZINC01605127