MMsINC Database Search


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MMsINC code: MMs02656812

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

[O-][n+]1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3553 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -2.47961	SlogP: 1.6175	Reactive groups: 0

Topological Properties
Globularity: 0.190948	Sterimol/B1: 2.37542	Sterimol/B2: 2.90019	Sterimol/B3: 4.3448
Sterimol/B4: 4.87381	Sterimol/L: 10.5522

Surface and Volume Properties
Accessible surface: 345.881	Positive charged surface: 186.19	Negative charged surface: 159.691	Volume: 162.625
Hydrophobic surface: 249.809	Hydrophilic surface: 96.072

Pharmacophoric Properties
Hydrogen bond donors: 0	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.