MMsINC Database Search


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MMsINC code: MMs02313586

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CCC

InChI:

InChI=1/C9H11NO3/c1-2-3-7-4-5-9(11)8(6-7)10(12)13/h4-6,11H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6359 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -3.31752	SlogP: 2.25287	Reactive groups: 0

Topological Properties
Globularity: 0.0548286	Sterimol/B1: 2.43966	Sterimol/B2: 3.06175	Sterimol/B3: 4.46947
Sterimol/B4: 4.49109	Sterimol/L: 11.8439

Surface and Volume Properties
Accessible surface: 376.02	Positive charged surface: 206.402	Negative charged surface: 169.618	Volume: 169.75
Hydrophobic surface: 234.255	Hydrophilic surface: 141.765

Pharmacophoric Properties
Hydrogen bond donors: 1	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.