MMsINC Database Search


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MMsINC code: MMs02445003

Type: Neutral
Formula: C₂₀H₃₆O₂

SMILES:

OC(=O)C(CCC1CCCCC1)CCCCC1CCCCC1

InChI:

InChI=1/C20H36O2/c21-20(22)19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h17-19H,1-16H2,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.763 kcal/mol

Physical Properties
Molecular Weight: 308.506 g/mol	logS: -8.03672	SlogP: 6.1884	Reactive groups: 0

Topological Properties
Globularity: 0.0351066	Sterimol/B1: 3.28235	Sterimol/B2: 3.39846	Sterimol/B3: 4.08508
Sterimol/B4: 5.9255	Sterimol/L: 20.0167

Surface and Volume Properties
Accessible surface: 625.225	Positive charged surface: 507.377	Negative charged surface: 117.849	Volume: 345.75
Hydrophobic surface: 553.313	Hydrophilic surface: 71.912

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

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Ions/Tautomers related molecules

MMs02445004
NCID-ZINC05159513