MMsINC Database Search


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MMsINC code: MMs03915021

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

OC(Cc1ccccc1)C#CC

InChI:

InChI=1/C11H12O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9476 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.46642	SlogP: 1.61328	Reactive groups: 0

Topological Properties
Globularity: 0.0432874	Sterimol/B1: 2.72556	Sterimol/B2: 3.08245	Sterimol/B3: 3.51369
Sterimol/B4: 3.72099	Sterimol/L: 13.5843

Surface and Volume Properties
Accessible surface: 394.676	Positive charged surface: 220.871	Negative charged surface: 173.805	Volume: 177.375
Hydrophobic surface: 317.895	Hydrophilic surface: 76.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.