MMsINC Database Search


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MMsINC code: MMs02351764

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

O1C2C(CCc3c2cccc3)C(=C)C1=O

InChI:

InChI=1/C13H12O2/c1-8-10-7-6-9-4-2-3-5-11(9)12(10)15-13(8)14/h2-5,10,12H,1,6-7H2/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8659 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -2.87684	SlogP: 2.49857	Reactive groups: 0

Topological Properties
Globularity: 0.0634185	Sterimol/B1: 3.00713	Sterimol/B2: 3.05711	Sterimol/B3: 3.88568
Sterimol/B4: 4.30929	Sterimol/L: 12.4402

Surface and Volume Properties
Accessible surface: 392.455	Positive charged surface: 225.042	Negative charged surface: 167.413	Volume: 198.5
Hydrophobic surface: 295.234	Hydrophilic surface: 97.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.