MMsINC Database Search


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MMsINC code: MMs00044619

Type: Neutral
Formula: C₉H₉NO₅

SMILES:

O(C)c1ccc([N+](=O)[O-])c(O)c1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.327 kcal/mol

Physical Properties
Molecular Weight: 211.173 g/mol	logS: -2.17581	SlogP: 1.5116	Reactive groups: 0

Topological Properties
Globularity: 0.0307211	Sterimol/B1: 2.38451	Sterimol/B2: 2.49312	Sterimol/B3: 2.57414
Sterimol/B4: 8.19497	Sterimol/L: 10.7031

Surface and Volume Properties
Accessible surface: 377.026	Positive charged surface: 219.755	Negative charged surface: 157.27	Volume: 178.125
Hydrophobic surface: 238.062	Hydrophilic surface: 138.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.