MMsINC Database Search


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MMsINC code: MMs00047237

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O(C(=O)c1cccc(C)c1[N+](=O)[O-])C

InChI:

InChI=1/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1361 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.71731	SlogP: 1.68982	Reactive groups: 0

Topological Properties
Globularity: 0.0331336	Sterimol/B1: 2.85196	Sterimol/B2: 2.87747	Sterimol/B3: 3.54848
Sterimol/B4: 5.65459	Sterimol/L: 11.91

Surface and Volume Properties
Accessible surface: 380.809	Positive charged surface: 215.639	Negative charged surface: 165.17	Volume: 173.375
Hydrophobic surface: 284.026	Hydrophilic surface: 96.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.