MMsINC Database Search


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MMsINC code: MMs03502788

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

Oc1ccc(cc1C(=O)C=C(C)C)C(O)C

InChI:

InChI=1/C13H16O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-7,9,14-15H,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6185 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.5831	SlogP: 2.6899	Reactive groups: 1

Topological Properties
Globularity: 0.0495995	Sterimol/B1: 2.07607	Sterimol/B2: 2.53711	Sterimol/B3: 3.9389
Sterimol/B4: 6.79805	Sterimol/L: 12.7849

Surface and Volume Properties
Accessible surface: 448.841	Positive charged surface: 290.885	Negative charged surface: 157.956	Volume: 224.25
Hydrophobic surface: 317.598	Hydrophilic surface: 131.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.