MMsINC Database Search


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MMsINC code: MMs02526134

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

o1c([n+]([O-])c(C)c1C)-c1ccccc1

InChI:

InChI=1/C11H11NO2/c1-8-9(2)14-11(12(8)13)10-6-4-3-5-7-10/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5752 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -3.84514	SlogP: 2.19684	Reactive groups: 0

Topological Properties
Globularity: 0.0137075	Sterimol/B1: 2.51224	Sterimol/B2: 2.51568	Sterimol/B3: 2.65588
Sterimol/B4: 5.54681	Sterimol/L: 12.3982

Surface and Volume Properties
Accessible surface: 396.059	Positive charged surface: 203.027	Negative charged surface: 193.033	Volume: 189.5
Hydrophobic surface: 354.717	Hydrophilic surface: 41.342

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.