MMsINC Database Search


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MMsINC code: MMs02323685

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1cc(ccc1O)C(=O)CC(C)C

InChI:

InChI=1/C11H14O3/c1-7(2)5-10(13)8-3-4-9(12)11(14)6-8/h3-4,6-7,12,14H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7142 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.20546	SlogP: 2.3266	Reactive groups: 0

Topological Properties
Globularity: 0.0448027	Sterimol/B1: 2.35599	Sterimol/B2: 3.10095	Sterimol/B3: 3.64513
Sterimol/B4: 4.59979	Sterimol/L: 13.1265

Surface and Volume Properties
Accessible surface: 409.9	Positive charged surface: 265.514	Negative charged surface: 144.387	Volume: 194
Hydrophobic surface: 247.068	Hydrophilic surface: 162.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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.