MMsINC Database Search


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MMsINC code: MMs02252654

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(C)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C11H14O3/c1-8(2)14-10-7-5-4-6-9(10)11(12)13-3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9684 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.47141	SlogP: 2.2604	Reactive groups: 0

Topological Properties
Globularity: 0.0778577	Sterimol/B1: 2.18874	Sterimol/B2: 3.89098	Sterimol/B3: 4.33681
Sterimol/B4: 5.79405	Sterimol/L: 12.097

Surface and Volume Properties
Accessible surface: 419.922	Positive charged surface: 298.504	Negative charged surface: 121.418	Volume: 198.875
Hydrophobic surface: 345.094	Hydrophilic surface: 74.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.