MMsINC Database Search


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MMsINC code: MMs00014502

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

OCc1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C8H9NO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0076 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -2.1066	SlogP: 1.66192	Reactive groups: 0

Topological Properties
Globularity: 0.0523109	Sterimol/B1: 2.38314	Sterimol/B2: 2.48294	Sterimol/B3: 2.7706
Sterimol/B4: 5.96177	Sterimol/L: 11.036

Surface and Volume Properties
Accessible surface: 346.156	Positive charged surface: 182.933	Negative charged surface: 163.223	Volume: 154.25
Hydrophobic surface: 209.244	Hydrophilic surface: 136.912

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.