MMsINC Database Search


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MMsINC code: MMs02379854

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O1CCCC1COC(=O)c1cc(ccc1)C

InChI:

InChI=1/C13H16O3/c1-10-4-2-5-11(8-10)13(14)16-9-12-6-3-7-15-12/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2318 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.93555	SlogP: 2.33082	Reactive groups: 0

Topological Properties
Globularity: 0.0274891	Sterimol/B1: 2.85926	Sterimol/B2: 2.95915	Sterimol/B3: 3.25323
Sterimol/B4: 5.34374	Sterimol/L: 15.4142

Surface and Volume Properties
Accessible surface: 470.003	Positive charged surface: 321.014	Negative charged surface: 148.989	Volume: 222.125
Hydrophobic surface: 421.863	Hydrophilic surface: 48.14

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

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.