MMsINC Database Search


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MMsINC code: MMs03032707

Type: Neutral
Formula: C₁₈H₃₂O₂

SMILES:

OC(=O)CCCCCCCCC1CC=CCC1CCC

InChI:

InChI=1/C18H32O2/c1-2-11-16-13-9-10-14-17(16)12-7-5-3-4-6-8-15-18(19)20/h9-10,16-17H,2-8,11-15H2,1H3,(H,19,20)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8527 kcal/mol

Physical Properties
Molecular Weight: 280.452 g/mol	logS: -6.25745	SlogP: 5.5743	Reactive groups: 0

Topological Properties
Globularity: 0.0436604	Sterimol/B1: 2.00132	Sterimol/B2: 3.33681	Sterimol/B3: 3.87798
Sterimol/B4: 8.41379	Sterimol/L: 19.8814

Surface and Volume Properties
Accessible surface: 602.109	Positive charged surface: 460.945	Negative charged surface: 141.164	Volume: 317.875
Hydrophobic surface: 452.564	Hydrophilic surface: 149.545

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

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Ions/Tautomers related molecules

MMs03032708
PUBCHEM-ZINC03645697