MMsINC Database Search


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MMsINC code: MMs00517846

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

OC(Cc1ccccc1)(C#C)C

InChI:

InChI=1/C11H12O/c1-3-11(2,12)9-10-7-5-4-6-8-10/h1,4-8,12H,9H2,2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3636 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.46323	SlogP: 1.61328	Reactive groups: 0

Topological Properties
Globularity: 0.113879	Sterimol/B1: 2.30293	Sterimol/B2: 2.37132	Sterimol/B3: 4.05836
Sterimol/B4: 5.04618	Sterimol/L: 12.5696

Surface and Volume Properties
Accessible surface: 374.87	Positive charged surface: 197.865	Negative charged surface: 177.005	Volume: 177.75
Hydrophobic surface: 320.733	Hydrophilic surface: 54.137

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.