MMsINC Database Search


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MMsINC code: MMs03249888

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)C(CN)(C)c1ccccc1)C

InChI:

InChI=1/C11H15NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h3-7H,8,12H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1101 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.59577	SlogP: 1.076	Reactive groups: 0

Topological Properties
Globularity: 0.227968	Sterimol/B1: 2.0106	Sterimol/B2: 4.28198	Sterimol/B3: 4.72823
Sterimol/B4: 5.03211	Sterimol/L: 12.1727

Surface and Volume Properties
Accessible surface: 403.94	Positive charged surface: 290.429	Negative charged surface: 113.511	Volume: 197.625
Hydrophobic surface: 316.093	Hydrophilic surface: 87.847

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

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.