MMsINC Database Search


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MMsINC code: MMs00602817

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

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

InChI:

InChI=1/C11H13NO/c1-11(2,8-12)10(13)9-6-4-3-5-7-9/h3-7,10,13H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6332 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.81873	SlogP: 2.36528	Reactive groups: 0

Topological Properties
Globularity: 0.20137	Sterimol/B1: 2.33903	Sterimol/B2: 2.50163	Sterimol/B3: 4.45074
Sterimol/B4: 5.05604	Sterimol/L: 11.9053

Surface and Volume Properties
Accessible surface: 373.013	Positive charged surface: 198.997	Negative charged surface: 174.015	Volume: 184.375
Hydrophobic surface: 245.57	Hydrophilic surface: 127.443

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.