MMsINC Database Search


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MMsINC code: MMs03282891

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O(C1=CC(=O)CCC1)c1ccccc1

InChI:

InChI=1/C12H12O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-3,6-7,9H,4-5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2608 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.3609	SlogP: 2.7023	Reactive groups: 1

Topological Properties
Globularity: 0.108191	Sterimol/B1: 2.95502	Sterimol/B2: 3.14716	Sterimol/B3: 3.9444
Sterimol/B4: 4.5162	Sterimol/L: 11.8629

Surface and Volume Properties
Accessible surface: 391.279	Positive charged surface: 220.745	Negative charged surface: 170.534	Volume: 189.375
Hydrophobic surface: 342.672	Hydrophilic surface: 48.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.