MMsINC Database Search


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MMsINC code: MMs02313453

Type: Neutral
Formula: C₉H₉NO₅

SMILES:

O(C)c1cc([N+](=O)[O-])cc(C(=O)C)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6134 kcal/mol

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

Topological Properties
Globularity: 0.0238575	Sterimol/B1: 2.36832	Sterimol/B2: 2.39823	Sterimol/B3: 4.21889
Sterimol/B4: 5.67015	Sterimol/L: 12.0082

Surface and Volume Properties
Accessible surface: 386.117	Positive charged surface: 216.715	Negative charged surface: 169.402	Volume: 178.625
Hydrophobic surface: 219.762	Hydrophilic surface: 166.355

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.