MMsINC Database Search


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MMsINC code: MMs02551413

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

Oc1c(cc(cc1[N+](=O)[O-])CC)C=O

InChI:

InChI=1/C9H9NO4/c1-2-6-3-7(5-11)9(12)8(4-6)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)=60.9752 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.80841	SlogP: 1.67527	Reactive groups: 1

Topological Properties
Globularity: 0.066911	Sterimol/B1: 2.05702	Sterimol/B2: 3.38502	Sterimol/B3: 4.90945
Sterimol/B4: 5.34325	Sterimol/L: 10.72

Surface and Volume Properties
Accessible surface: 372.008	Positive charged surface: 206.032	Negative charged surface: 165.976	Volume: 171.625
Hydrophobic surface: 181.477	Hydrophilic surface: 190.531

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.