MMsINC Database Search


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MMsINC code: MMs02212684

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1C

InChI:

InChI=1/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7617 kcal/mol

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -0.24573	SlogP: 1.02004	Reactive groups: 0

Topological Properties
Globularity: 0.0410226	Sterimol/B1: 2.27617	Sterimol/B2: 2.51185	Sterimol/B3: 2.51294
Sterimol/B4: 6.1006	Sterimol/L: 10.3355

Surface and Volume Properties
Accessible surface: 340.182	Positive charged surface: 235.362	Negative charged surface: 104.82	Volume: 152.375
Hydrophobic surface: 210.838	Hydrophilic surface: 129.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.