MMsINC Database Search


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MMsINC code: MMs02902880

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O(C(=O)Cc1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C9H9NO4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.573 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.61831	SlogP: 1.31027	Reactive groups: 1

Topological Properties
Globularity: 0.110056	Sterimol/B1: 2.19766	Sterimol/B2: 3.73603	Sterimol/B3: 4.02776
Sterimol/B4: 5.22452	Sterimol/L: 12.1495

Surface and Volume Properties
Accessible surface: 378.821	Positive charged surface: 219.277	Negative charged surface: 159.545	Volume: 172
Hydrophobic surface: 281.92	Hydrophilic surface: 96.901

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.