MMsINC Database Search


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MMsINC code: MMs02110065

Type: Ionized
Formula: C₁₆H₂₁O₃-

SMILES:

O(CCCCCCCC=C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H22O3/c1-2-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18/h2,9-12H,1,3-8,13H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7586 kcal/mol

Physical Properties
Molecular Weight: 261.341 g/mol	logS: -4.93281	SlogP: 2.9555	Reactive groups: 0

Topological Properties
Globularity: 0.0151176	Sterimol/B1: 2.34553	Sterimol/B2: 3.35622	Sterimol/B3: 3.7313
Sterimol/B4: 4.00776	Sterimol/L: 21.3799

Surface and Volume Properties
Accessible surface: 581.198	Positive charged surface: 364.774	Negative charged surface: 216.425	Volume: 277.5
Hydrophobic surface: 434.877	Hydrophilic surface: 146.321

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:

MMs02110064
KEYORGANICS-ZINC02383805