MMsINC Database Search


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MMsINC code: MMs02251310

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O1CCCC1COC(=O)C(O)c1ccccc1

InChI:

InChI=1/C13H16O4/c14-12(10-5-2-1-3-6-10)13(15)17-9-11-7-4-8-16-11/h1-3,5-6,11-12,14H,4,7-9H2/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0759 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.25909	SlogP: 1.5377	Reactive groups: 0

Topological Properties
Globularity: 0.10658	Sterimol/B1: 2.72697	Sterimol/B2: 2.91335	Sterimol/B3: 4.33927
Sterimol/B4: 6.15448	Sterimol/L: 13.4648

Surface and Volume Properties
Accessible surface: 476.645	Positive charged surface: 314.815	Negative charged surface: 161.83	Volume: 228.25
Hydrophobic surface: 389.906	Hydrophilic surface: 86.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.