MMsINC Database Search


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MMsINC code: MMs00543656

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1C(OCCCC)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C18H18O3/c1-2-3-13-20-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)17(19)21-18/h4-12H,2-3,13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5148 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.89971	SlogP: 4.1863	Reactive groups: 0

Topological Properties
Globularity: 0.184413	Sterimol/B1: 2.84516	Sterimol/B2: 4.00572	Sterimol/B3: 5.20558
Sterimol/B4: 7.84117	Sterimol/L: 14.5524

Surface and Volume Properties
Accessible surface: 532.218	Positive charged surface: 316.762	Negative charged surface: 215.456	Volume: 281.25
Hydrophobic surface: 452.253	Hydrophilic surface: 79.965

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.