MMsINC Database Search


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MMsINC code: MMs00261699

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

O(CCN)c1ccccc1C(C)C

InChI:

InChI=1/C11H17NO/c1-9(2)10-5-3-4-6-11(10)13-8-7-12/h3-6,9H,7-8,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7476 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -2.31753	SlogP: 2.1475	Reactive groups: 0

Topological Properties
Globularity: 0.13928	Sterimol/B1: 2.39711	Sterimol/B2: 2.72012	Sterimol/B3: 4.82899
Sterimol/B4: 7.13828	Sterimol/L: 10.7465

Surface and Volume Properties
Accessible surface: 420.851	Positive charged surface: 306.981	Negative charged surface: 113.87	Volume: 200
Hydrophobic surface: 315.33	Hydrophilic surface: 105.521

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

MMs00261700
ASINEX-ZINC02058309