MMsINC Database Search


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MMsINC code: MMs03000716

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

[O-]c1ccc[nH+]c1C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9184 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -0.91955	SlogP: 1.942	Reactive groups: 0

Topological Properties
Globularity: 0.200939	Sterimol/B1: 2.18673	Sterimol/B2: 3.6231	Sterimol/B3: 3.62521
Sterimol/B4: 5.98289	Sterimol/L: 9.88022

Surface and Volume Properties
Accessible surface: 343.036	Positive charged surface: 222.06	Negative charged surface: 120.976	Volume: 161.125
Hydrophobic surface: 235.817	Hydrophilic surface: 107.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
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.