MMsINC Database Search


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MMsINC code: MMs02334579

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

OC(C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C8H9NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-6,10H,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1272 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -2.27334	SlogP: 1.7436	Reactive groups: 0

Topological Properties
Globularity: 0.0873815	Sterimol/B1: 2.05885	Sterimol/B2: 3.48917	Sterimol/B3: 3.86951
Sterimol/B4: 5.18794	Sterimol/L: 11.0097

Surface and Volume Properties
Accessible surface: 342.701	Positive charged surface: 161.53	Negative charged surface: 181.171	Volume: 152
Hydrophobic surface: 196.735	Hydrophilic surface: 145.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.