MMsINC Database Search


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MMsINC code: MMs03231465

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

OC(Cc1ccccc1)C(=O)C=C

InChI:

InChI=1/C11H12O2/c1-2-10(12)11(13)8-9-6-4-3-5-7-9/h2-7,11,13H,1,8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9526 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.04495	SlogP: 1.34507	Reactive groups: 1

Topological Properties
Globularity: 0.0426957	Sterimol/B1: 2.72107	Sterimol/B2: 3.06349	Sterimol/B3: 3.36028
Sterimol/B4: 4.37498	Sterimol/L: 13.0832

Surface and Volume Properties
Accessible surface: 388.918	Positive charged surface: 206.342	Negative charged surface: 182.577	Volume: 183.375
Hydrophobic surface: 281.457	Hydrophilic surface: 107.461

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.