MMsINC Database Search


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MMsINC code: MMs02302712

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1cc(C)c([N+](=O)[O-])c(c1)C

InChI:

InChI=1/C8H9NO3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6593 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -2.1341	SlogP: 1.91724	Reactive groups: 0

Topological Properties
Globularity: 0.0787726	Sterimol/B1: 2.74682	Sterimol/B2: 2.97953	Sterimol/B3: 3.88915
Sterimol/B4: 5.9629	Sterimol/L: 9.49507

Surface and Volume Properties
Accessible surface: 342.165	Positive charged surface: 171.238	Negative charged surface: 170.927	Volume: 152.875
Hydrophobic surface: 222.106	Hydrophilic surface: 120.059

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.