MMsINC Database Search


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MMsINC code: MMs03262179

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

OC(C(=O)C=C)c1ccc(cc1)C

InChI:

InChI=1/C11H12O2/c1-3-10(12)11(13)9-6-4-8(2)5-7-9/h3-7,11,13H,1H2,2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1248 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.4574	SlogP: 1.87902	Reactive groups: 1

Topological Properties
Globularity: 0.134496	Sterimol/B1: 2.76666	Sterimol/B2: 3.26693	Sterimol/B3: 3.92976
Sterimol/B4: 4.71901	Sterimol/L: 11.8076

Surface and Volume Properties
Accessible surface: 393.104	Positive charged surface: 205.26	Negative charged surface: 187.844	Volume: 182.625
Hydrophobic surface: 280.736	Hydrophilic surface: 112.368

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.