MMsINC Database Search


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MMsINC code: MMs03267483

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

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

InChI:

InChI=1/C14H18O2/c1-2-13(15)10-6-7-11-14(16)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)=34.369 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -2.39765	SlogP: 3.4088	Reactive groups: 1

Topological Properties
Globularity: 0.0149799	Sterimol/B1: 2.37594	Sterimol/B2: 2.37604	Sterimol/B3: 3.38751
Sterimol/B4: 4.59141	Sterimol/L: 17.4781

Surface and Volume Properties
Accessible surface: 489.575	Positive charged surface: 320.672	Negative charged surface: 168.903	Volume: 236.625
Hydrophobic surface: 407.206	Hydrophilic surface: 82.369

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.