MMsINC Database Search


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MMsINC code: MMs00111675

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

OC(C(C#N)C)(C)c1ccccc1

InChI:

InChI=1/C11H13NO/c1-9(8-12)11(2,13)10-6-4-3-5-7-10/h3-7,9,13H,1-2H3/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4647 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.94417	SlogP: 2.36528	Reactive groups: 0

Topological Properties
Globularity: 0.247414	Sterimol/B1: 2.38691	Sterimol/B2: 2.4707	Sterimol/B3: 4.4067
Sterimol/B4: 5.70646	Sterimol/L: 12.0053

Surface and Volume Properties
Accessible surface: 374.218	Positive charged surface: 205.311	Negative charged surface: 168.907	Volume: 184
Hydrophobic surface: 246.036	Hydrophilic surface: 128.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.