MMsINC Database Search


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MMsINC code: MMs02147301

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)CCC

InChI:

InChI=1/C12H16O3/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2336 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.5149	SlogP: 2.6866	Reactive groups: 0

Topological Properties
Globularity: 0.0238312	Sterimol/B1: 2.37508	Sterimol/B2: 2.37739	Sterimol/B3: 3.76891
Sterimol/B4: 5.78435	Sterimol/L: 14.1574

Surface and Volume Properties
Accessible surface: 445.909	Positive charged surface: 338.565	Negative charged surface: 107.344	Volume: 213.625
Hydrophobic surface: 372.992	Hydrophilic surface: 72.917

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.