MMsINC Database Search


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MMsINC code: MMs02379762

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O1C(CC(OC)=CC1=O)(C)c1ccccc1

InChI:

InChI=1/C13H14O3/c1-13(10-6-4-3-5-7-10)9-11(15-2)8-12(14)16-13/h3-8H,9H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8097 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.71681	SlogP: 2.6905	Reactive groups: 0

Topological Properties
Globularity: 0.0826401	Sterimol/B1: 2.05615	Sterimol/B2: 4.16842	Sterimol/B3: 4.49345
Sterimol/B4: 4.63375	Sterimol/L: 13.4565

Surface and Volume Properties
Accessible surface: 426.952	Positive charged surface: 255.854	Negative charged surface: 171.098	Volume: 213
Hydrophobic surface: 345.157	Hydrophilic surface: 81.795

Pharmacophoric Properties
Hydrogen bond donors: 0	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.