MMsINC Database Search


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MMsINC code: MMs03211944

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

OC(CC)(C)c1ncccc1

InChI:

InChI=1/C9H13NO/c1-3-9(2,11)8-6-4-5-7-10-8/h4-7,11H,3H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5334 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -0.90687	SlogP: 2.0106	Reactive groups: 0

Topological Properties
Globularity: 0.128482	Sterimol/B1: 3.39253	Sterimol/B2: 3.44187	Sterimol/B3: 3.46223
Sterimol/B4: 4.33372	Sterimol/L: 11.0022

Surface and Volume Properties
Accessible surface: 351.856	Positive charged surface: 242.416	Negative charged surface: 109.44	Volume: 162.625
Hydrophobic surface: 274.106	Hydrophilic surface: 77.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.