MMsINC Database Search


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MMsINC code: MMs01727880

Type: Neutral
Formula: C₉H₇NO₅

SMILES:

OC(=O)C(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H7NO5/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4H,5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9365 kcal/mol

Physical Properties
Molecular Weight: 209.157 g/mol	logS: -2.53733	SlogP: 0.79097	Reactive groups: 0

Topological Properties
Globularity: 0.0731012	Sterimol/B1: 2.41995	Sterimol/B2: 2.60013	Sterimol/B3: 3.55634
Sterimol/B4: 4.81472	Sterimol/L: 13.3097

Surface and Volume Properties
Accessible surface: 388.869	Positive charged surface: 174.309	Negative charged surface: 214.559	Volume: 170.625
Hydrophobic surface: 169.712	Hydrophilic surface: 219.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01727881
FRINTON-ZINC01646626