MMsINC Database Search


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MMsINC code: MMs02397667

Type: Ionized
Formula: C₁₆H₂₉O₄-

SMILES:

OC1C(CCC1O)CCCCCCCCCCC(=O)[O-]

InChI:

InChI=1/C16H30O4/c17-14-12-11-13(16(14)20)9-7-5-3-1-2-4-6-8-10-15(18)19/h13-14,16-17,20H,1-12H2,(H,18,19)/p-1/t13-,14+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5765 kcal/mol

Physical Properties
Molecular Weight: 285.404 g/mol	logS: -3.96246	SlogP: 1.7691	Reactive groups: 0

Topological Properties
Globularity: 0.0209223	Sterimol/B1: 2.5035	Sterimol/B2: 2.65203	Sterimol/B3: 3.49471
Sterimol/B4: 4.75531	Sterimol/L: 22.1105

Surface and Volume Properties
Accessible surface: 596.741	Positive charged surface: 449.736	Negative charged surface: 147.005	Volume: 302.875
Hydrophobic surface: 423.679	Hydrophilic surface: 173.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02397666
NCID-ZINC04722554