MMsINC Database Search


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MMsINC code: MMs02249012

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

O(C(C(O)(CC)C)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C18H22O2/c1-4-18(2,19)17(20-3)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13,17,19H,4H2,1-3H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.183 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -4.58111	SlogP: 4.2976	Reactive groups: 0

Topological Properties
Globularity: 0.111322	Sterimol/B1: 2.42536	Sterimol/B2: 3.10907	Sterimol/B3: 4.19766
Sterimol/B4: 8.23309	Sterimol/L: 15.1989

Surface and Volume Properties
Accessible surface: 517.722	Positive charged surface: 324.988	Negative charged surface: 183.048	Volume: 289.75
Hydrophobic surface: 457.436	Hydrophilic surface: 60.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.