MMsINC Database Search


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MMsINC code: MMs00049531

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

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

InChI:

InChI=1/C18H18O2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9492 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -3.95642	SlogP: 4.3126	Reactive groups: 0

Topological Properties
Globularity: 0.00721496	Sterimol/B1: 2.37352	Sterimol/B2: 2.37706	Sterimol/B3: 3.47572
Sterimol/B4: 4.40461	Sterimol/L: 19.1716

Surface and Volume Properties
Accessible surface: 548.886	Positive charged surface: 315.96	Negative charged surface: 232.926	Volume: 278.125
Hydrophobic surface: 484.076	Hydrophilic surface: 64.81

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.