MMsINC Database Search


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MMsINC code: MMs03214464

Type: Neutral
Formula: C₁₁H₁₀O₂

SMILES:

Oc1ccc(O)cc1C#CC(C)=C

InChI:

InChI=1/C11H10O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h5-7,12-13H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.09 kcal/mol

Physical Properties
Molecular Weight: 174.199 g/mol	logS: -3.01631	SlogP: 2.02541	Reactive groups: 0

Topological Properties
Globularity: 0.0116072	Sterimol/B1: 2.06286	Sterimol/B2: 2.48112	Sterimol/B3: 3.32501
Sterimol/B4: 4.79044	Sterimol/L: 12.6297

Surface and Volume Properties
Accessible surface: 406.421	Positive charged surface: 227.908	Negative charged surface: 178.513	Volume: 180.125
Hydrophobic surface: 274.727	Hydrophilic surface: 131.694

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

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.