MMsINC Database Search


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MMsINC code: MMs00448839

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

OC(C)(C)c1ccccc1N

InChI:

InChI=1/C9H13NO/c1-9(2,11)7-5-3-4-6-8(7)10/h3-6,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5361 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.5312	SlogP: 1.8077	Reactive groups: 0

Topological Properties
Globularity: 0.186527	Sterimol/B1: 2.39742	Sterimol/B2: 4.03348	Sterimol/B3: 4.14449
Sterimol/B4: 4.83701	Sterimol/L: 9.96946

Surface and Volume Properties
Accessible surface: 342.399	Positive charged surface: 219.56	Negative charged surface: 122.839	Volume: 159.375
Hydrophobic surface: 236.495	Hydrophilic surface: 105.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.