MMsINC Database Search


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MMsINC code: MMs02312772

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(CC(OCCCC)=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1023 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.93801	SlogP: 2.4173	Reactive groups: 1

Topological Properties
Globularity: 0.0115264	Sterimol/B1: 2.37577	Sterimol/B2: 2.37578	Sterimol/B3: 2.49613
Sterimol/B4: 5.41859	Sterimol/L: 18.9104

Surface and Volume Properties
Accessible surface: 519.108	Positive charged surface: 372.394	Negative charged surface: 146.714	Volume: 239.875
Hydrophobic surface: 433.02	Hydrophilic surface: 86.088

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.