MMsINC Database Search


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MMsINC code: MMs03211864

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0007 kcal/mol

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

Topological Properties
Globularity: 0.124198	Sterimol/B1: 3.38313	Sterimol/B2: 3.40278	Sterimol/B3: 3.45513
Sterimol/B4: 4.41093	Sterimol/L: 11.0072

Surface and Volume Properties
Accessible surface: 352.587	Positive charged surface: 242.898	Negative charged surface: 109.69	Volume: 163.5
Hydrophobic surface: 275.717	Hydrophilic surface: 76.87

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.