MMsINC Database Search


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MMsINC code: MMs02445004

Type: Ionized
Formula: C₂₀H₃₅O₂-

SMILES:

O=C([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)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5597 kcal/mol

Physical Properties
Molecular Weight: 307.498 g/mol	logS: -8.29717	SlogP: 4.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0325433	Sterimol/B1: 3.14665	Sterimol/B2: 3.28605	Sterimol/B3: 4.29834
Sterimol/B4: 6.04438	Sterimol/L: 20.4055

Surface and Volume Properties
Accessible surface: 637.705	Positive charged surface: 500.815	Negative charged surface: 136.89	Volume: 348.375
Hydrophobic surface: 567.477	Hydrophilic surface: 70.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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: 0

search links for this molecule:

Parent related molecule:

MMs02445003
NCID-ZINC05159513