MMsINC Database Search


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MMsINC code: MMs02317128

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1c(C)c(ccc1OC)C(=O)C

InChI:

InChI=1/C11H14O3/c1-7-9(8(2)12)5-6-10(13-3)11(7)14-4/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2596 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.95838	SlogP: 2.21482	Reactive groups: 0

Topological Properties
Globularity: 0.0583261	Sterimol/B1: 2.03785	Sterimol/B2: 2.50086	Sterimol/B3: 3.12198
Sterimol/B4: 6.4695	Sterimol/L: 11.6168

Surface and Volume Properties
Accessible surface: 400.502	Positive charged surface: 293.317	Negative charged surface: 107.185	Volume: 195.875
Hydrophobic surface: 357.77	Hydrophilic surface: 42.732

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.