MMsINC Database Search


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MMsINC code: MMs02254421

Type: Neutral
Formula: C₉H₉NO₅

SMILES:

O(C(=O)c1ccc([n+]([O-])c1)C(O)=O)CC

InChI:

InChI=1/C9H9NO5/c1-2-15-9(13)6-3-4-7(8(11)12)10(14)5-6/h3-5H,2H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4064 kcal/mol

Physical Properties
Molecular Weight: 211.173 g/mol	logS: -1.29129	SlogP: 0.1949	Reactive groups: 0

Topological Properties
Globularity: 0.0117989	Sterimol/B1: 2.37512	Sterimol/B2: 2.37604	Sterimol/B3: 3.1168
Sterimol/B4: 5.18815	Sterimol/L: 13.8684

Surface and Volume Properties
Accessible surface: 408.921	Positive charged surface: 232.228	Negative charged surface: 176.692	Volume: 182.25
Hydrophobic surface: 218.942	Hydrophilic surface: 189.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs02254422
NCID-ZINC01601514