MMsINC Database Search


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MMsINC code: MMs02634125

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

O1CC2C(=Cc3c(C2)cccc3)C1=O

InChI:

InChI=1/C12H10O2/c13-12-11-6-9-4-2-1-3-8(9)5-10(11)7-14-12/h1-4,6,10H,5,7H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3852 kcal/mol

Physical Properties
Molecular Weight: 186.21 g/mol	logS: -2.37121	SlogP: 1.79907	Reactive groups: 0

Topological Properties
Globularity: 0.0432041	Sterimol/B1: 2.83664	Sterimol/B2: 3.00433	Sterimol/B3: 3.17495
Sterimol/B4: 5.07755	Sterimol/L: 11.1932

Surface and Volume Properties
Accessible surface: 370.302	Positive charged surface: 220.353	Negative charged surface: 149.95	Volume: 179.875
Hydrophobic surface: 299.626	Hydrophilic surface: 70.676

Pharmacophoric Properties
Hydrogen bond donors: 0	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.