MMsINC Database Search


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MMsINC code: MMs02334439

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

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

InChI:

InChI=1/C13H18O4/c1-4-17-13(14)8-6-10-5-7-11(15-2)12(9-10)16-3/h5,7,9H,4,6,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.773 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.13797	SlogP: 2.19947	Reactive groups: 1

Topological Properties
Globularity: 0.0519303	Sterimol/B1: 2.17464	Sterimol/B2: 3.70559	Sterimol/B3: 4.44087
Sterimol/B4: 5.81528	Sterimol/L: 16.6734

Surface and Volume Properties
Accessible surface: 500.087	Positive charged surface: 386.639	Negative charged surface: 113.447	Volume: 238
Hydrophobic surface: 419.652	Hydrophilic surface: 80.435

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.