MMsINC Database Search


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MMsINC code: MMs00598484

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)C1CC1

InChI:

InChI=1/C12H12O3/c13-12(8-1-2-8)9-3-4-10-11(7-9)15-6-5-14-10/h3-4,7-8H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5921 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.24825	SlogP: 2.0505	Reactive groups: 0

Topological Properties
Globularity: 0.0390422	Sterimol/B1: 2.82347	Sterimol/B2: 2.95758	Sterimol/B3: 3.02731
Sterimol/B4: 4.83447	Sterimol/L: 13.2594

Surface and Volume Properties
Accessible surface: 410.42	Positive charged surface: 270.966	Negative charged surface: 139.454	Volume: 197.375
Hydrophobic surface: 318.447	Hydrophilic surface: 91.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.