MMsINC Database Search


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MMsINC code: MMs02367320

Type: Ionized
Formula: C₁₈H₂₉O₃-

SMILES:

O=C1CCC(CCCCCC)=C1CCCCCCC(=O)[O-]

InChI:

InChI=1/C18H30O3/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21/h2-14H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.53603 kcal/mol

Physical Properties
Molecular Weight: 293.427 g/mol	logS: -5.02404	SlogP: 3.7068	Reactive groups: 1

Topological Properties
Globularity: 0.0412791	Sterimol/B1: 2.38808	Sterimol/B2: 2.94003	Sterimol/B3: 3.85784
Sterimol/B4: 9.43553	Sterimol/L: 19.5839

Surface and Volume Properties
Accessible surface: 634.874	Positive charged surface: 451.091	Negative charged surface: 183.783	Volume: 319.25
Hydrophobic surface: 471.715	Hydrophilic surface: 163.159

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02367319
NCID-ZINC01761056