MMsINC Database Search


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MMsINC code: MMs03522889

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1c(cc([N+](=O)[O-])cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2758 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -2.54643	SlogP: 2.22024	Reactive groups: 0

Topological Properties
Globularity: 0.0756949	Sterimol/B1: 2.24273	Sterimol/B2: 2.52857	Sterimol/B3: 3.01596
Sterimol/B4: 7.25811	Sterimol/L: 11.3204

Surface and Volume Properties
Accessible surface: 370.678	Positive charged surface: 207.08	Negative charged surface: 163.598	Volume: 170.375
Hydrophobic surface: 281.069	Hydrophilic surface: 89.609

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.