MMsINC Database Search


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MMsINC code: MMs00023629

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

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

InChI:

InChI=1/C8H9NO3/c1-5-3-6(2)8(10)7(4-5)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)=50.522 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -2.44755	SlogP: 1.91724	Reactive groups: 0

Topological Properties
Globularity: 0.0435861	Sterimol/B1: 2.37707	Sterimol/B2: 2.49986	Sterimol/B3: 3.9114
Sterimol/B4: 6.03686	Sterimol/L: 9.29552

Surface and Volume Properties
Accessible surface: 345.89	Positive charged surface: 179.381	Negative charged surface: 166.509	Volume: 152.625
Hydrophobic surface: 234.57	Hydrophilic surface: 111.32

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.