MMsINC Database Search


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MMsINC code: MMs00656286

Type: Neutral
Formula: C₉H₉NO₆

SMILES:

O(C)c1c([N+](=O)[O-])c(ccc1OC)C(O)=O

InChI:

InChI=1/C9H9NO6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8768 kcal/mol

Physical Properties
Molecular Weight: 227.172 g/mol	logS: -2.24527	SlogP: 1.3102	Reactive groups: 0

Topological Properties
Globularity: 0.0579146	Sterimol/B1: 2.70317	Sterimol/B2: 2.85245	Sterimol/B3: 3.24824
Sterimol/B4: 6.60111	Sterimol/L: 11.684

Surface and Volume Properties
Accessible surface: 401.589	Positive charged surface: 257.044	Negative charged surface: 144.545	Volume: 185.875
Hydrophobic surface: 237.439	Hydrophilic surface: 164.15

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

MMs00656287
CHEMBRIDGE-ZINC01062453