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MMsINC code: MMs02403343

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)c1cc(N)c(cc1)C(C)(C)C

InChI:

InChI=1/C11H15NO2/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12/h4-6H,12H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4749 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.78129	SlogP: 2.2645	Reactive groups: 0

Topological Properties
Globularity: 0.104891	Sterimol/B1: 2.012	Sterimol/B2: 3.53524	Sterimol/B3: 3.70076
Sterimol/B4: 6.17233	Sterimol/L: 11.8968

Surface and Volume Properties
Accessible surface: 391.522	Positive charged surface: 245.5	Negative charged surface: 146.023	Volume: 192.75
Hydrophobic surface: 207.925	Hydrophilic surface: 183.597

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02403344
NCID-ZINC04773483