MMsINC Database Search


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MMsINC code: MMs02878710

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(C(=O)CCCCC(=O)c1ccccc1)CC

InChI:

InChI=1/C14H18O3/c1-2-17-14(16)11-7-6-10-13(15)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8357 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -2.59255	SlogP: 2.9928	Reactive groups: 1

Topological Properties
Globularity: 0.0125092	Sterimol/B1: 2.37558	Sterimol/B2: 2.37601	Sterimol/B3: 3.71186
Sterimol/B4: 4.25993	Sterimol/L: 18.5546

Surface and Volume Properties
Accessible surface: 509.379	Positive charged surface: 336.104	Negative charged surface: 173.274	Volume: 246.125
Hydrophobic surface: 414.773	Hydrophilic surface: 94.606

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.