MMsINC Database Search


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MMsINC code: MMs00624077

Type: Neutral
Formula: C₉H₉NO₅

SMILES:

O(CC)c1c([N+](=O)[O-])c(ccc1O)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1154 kcal/mol

Physical Properties
Molecular Weight: 211.173 g/mol	logS: -2.19686	SlogP: 1.5116	Reactive groups: 1

Topological Properties
Globularity: 0.0645891	Sterimol/B1: 2.61322	Sterimol/B2: 3.4056	Sterimol/B3: 4.11399
Sterimol/B4: 4.89829	Sterimol/L: 11.8658

Surface and Volume Properties
Accessible surface: 390.431	Positive charged surface: 214.276	Negative charged surface: 176.155	Volume: 179.5
Hydrophobic surface: 191.975	Hydrophilic surface: 198.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.