MMsINC Database Search


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MMsINC code: MMs02868412

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(C(=O)CCCC)c1ccccc1C(OC)=O

InChI:

InChI=1/C13H16O4/c1-3-4-9-12(14)17-11-8-6-5-7-10(11)13(15)16-2/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0367 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -3.35234	SlogP: 2.5688	Reactive groups: 0

Topological Properties
Globularity: 0.0581214	Sterimol/B1: 2.10036	Sterimol/B2: 3.80692	Sterimol/B3: 5.4108
Sterimol/B4: 5.69329	Sterimol/L: 14.3702

Surface and Volume Properties
Accessible surface: 488.285	Positive charged surface: 343.501	Negative charged surface: 144.784	Volume: 233.75
Hydrophobic surface: 413.509	Hydrophilic surface: 74.776

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.