MMsINC Database Search


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MMsINC code: MMs03247432

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

ON(C(Cc1ccccc1)(C)C)C

InChI:

InChI=1/C11H17NO/c1-11(2,12(3)13)9-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7011 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.64466	SlogP: 2.32867	Reactive groups: 0

Topological Properties
Globularity: 0.157624	Sterimol/B1: 2.32472	Sterimol/B2: 3.10798	Sterimol/B3: 4.5813
Sterimol/B4: 4.63361	Sterimol/L: 11.9925

Surface and Volume Properties
Accessible surface: 384.397	Positive charged surface: 258.322	Negative charged surface: 126.075	Volume: 197.125
Hydrophobic surface: 309.954	Hydrophilic surface: 74.443

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