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MMsINC code: MMs00049664

Type: Neutral
Formula: C₁₈H₂₈O₂

SMILES:

OC(=O)CCCCCCCCCCCc1ccccc1

InChI:

InChI=1/C18H28O2/c19-18(20)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,1-7,9,12-13,16H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.355 kcal/mol

Physical Properties
Molecular Weight: 276.42 g/mol	logS: -5.93465	SlogP: 5.21467	Reactive groups: 0

Topological Properties
Globularity: 0.0262765	Sterimol/B1: 2.49021	Sterimol/B2: 3.61698	Sterimol/B3: 3.62153
Sterimol/B4: 4.34346	Sterimol/L: 22.9624

Surface and Volume Properties
Accessible surface: 625.776	Positive charged surface: 450.714	Negative charged surface: 175.062	Volume: 312.5
Hydrophobic surface: 528.409	Hydrophilic surface: 97.367

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00049665
APOLLO-ZINC01641890