MMsINC Database Search


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MMsINC code: MMs02202535

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

Oc1cc(O)c(cc1C(=O)Cc1ccccc1)CCCCCC

InChI:

InChI=1/C20H24O3/c1-2-3-4-8-11-16-13-17(20(23)14-18(16)21)19(22)12-15-9-6-5-7-10-15/h5-7,9-10,13-14,21,23H,2-4,8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7704 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -5.53183	SlogP: 4.64594	Reactive groups: 0

Topological Properties
Globularity: 0.0502433	Sterimol/B1: 2.24624	Sterimol/B2: 2.78837	Sterimol/B3: 4.27066
Sterimol/B4: 8.06718	Sterimol/L: 18.8909

Surface and Volume Properties
Accessible surface: 620.066	Positive charged surface: 411.536	Negative charged surface: 208.53	Volume: 324.75
Hydrophobic surface: 495.309	Hydrophilic surface: 124.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.