MMsINC Database Search


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MMsINC code: MMs03399348

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)CCCCCC

InChI:

InChI=1/C20H24O2/c1-2-3-4-11-16-22-20(18-14-9-6-10-15-18)19(21)17-12-7-5-8-13-17/h5-10,12-15,20H,2-4,11,16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9679 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -5.67497	SlogP: 5.303	Reactive groups: 0

Topological Properties
Globularity: 0.0768844	Sterimol/B1: 3.77252	Sterimol/B2: 3.94792	Sterimol/B3: 3.97639
Sterimol/B4: 7.10094	Sterimol/L: 18.1061

Surface and Volume Properties
Accessible surface: 612.541	Positive charged surface: 393.911	Negative charged surface: 218.63	Volume: 321.25
Hydrophobic surface: 557.245	Hydrophilic surface: 55.296

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.