MMsINC Database Search


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MMsINC code: MMs02215655

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

OC(C)(C)c1ccc[n+]([O-])c1

InChI:

InChI=1/C8H11NO2/c1-8(2,10)7-4-3-5-9(11)6-7/h3-6,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4814 kcal/mol

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -0.88547	SlogP: 0.8589	Reactive groups: 0

Topological Properties
Globularity: 0.164997	Sterimol/B1: 2.48505	Sterimol/B2: 3.09806	Sterimol/B3: 4.09303
Sterimol/B4: 4.84039	Sterimol/L: 9.90491

Surface and Volume Properties
Accessible surface: 341.56	Positive charged surface: 180.288	Negative charged surface: 161.272	Volume: 151.5
Hydrophobic surface: 223.714	Hydrophilic surface: 117.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.