MMsINC Database Search


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MMsINC code: MMs02244898

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O1C(C#N)(C1(C)C)c1ccccc1

InChI:

InChI=1/C11H11NO/c1-10(2)11(8-12,13-10)9-6-4-3-5-7-9/h3-7H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6513 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.68171	SlogP: 2.52578	Reactive groups: 1

Topological Properties
Globularity: 0.19446	Sterimol/B1: 2.071	Sterimol/B2: 2.24907	Sterimol/B3: 4.54357
Sterimol/B4: 6.13193	Sterimol/L: 11.1513

Surface and Volume Properties
Accessible surface: 379.235	Positive charged surface: 196.916	Negative charged surface: 182.319	Volume: 184.625
Hydrophobic surface: 297.224	Hydrophilic surface: 82.011

Pharmacophoric Properties
Hydrogen bond donors: 0	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.