MMsINC Database Search


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MMsINC code: MMs01741182

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1c(cccc1\C=N\O)C(C)(C)C

InChI:

InChI=1/C11H15NO2/c1-11(2,3)9-6-4-5-8(7-12-14)10(9)13/h4-7,13-14H,1-3H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9594 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.55039	SlogP: 2.4978	Reactive groups: 0

Topological Properties
Globularity: 0.119876	Sterimol/B1: 3.58761	Sterimol/B2: 3.6593	Sterimol/B3: 4.36846
Sterimol/B4: 4.79946	Sterimol/L: 11.8273

Surface and Volume Properties
Accessible surface: 403.046	Positive charged surface: 264.807	Negative charged surface: 138.239	Volume: 197.375
Hydrophobic surface: 241.312	Hydrophilic surface: 161.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.