MMsINC Database Search


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MMsINC code: MMs02663433

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(=O)C(C)C)c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3131 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.19232	SlogP: 2.2566	Reactive groups: 0

Topological Properties
Globularity: 0.0944964	Sterimol/B1: 2.41416	Sterimol/B2: 4.19988	Sterimol/B3: 4.32694
Sterimol/B4: 5.44242	Sterimol/L: 12.1976

Surface and Volume Properties
Accessible surface: 419.347	Positive charged surface: 289.897	Negative charged surface: 129.449	Volume: 196.875
Hydrophobic surface: 351.835	Hydrophilic surface: 67.512

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.