MMsINC Database Search


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MMsINC code: MMs03498239

Type: Ionized
Formula: C₁₆H₁₉O₃-

SMILES:

O=C(\C=C\c1ccc(cc1)C(C)(C)C)CCC(=O)[O-]

InChI:

InChI=1/C16H20O3/c1-16(2,3)13-7-4-12(5-8-13)6-9-14(17)10-11-15(18)19/h4-9H,10-11H2,1-3H3,(H,18,19)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8024 kcal/mol

Physical Properties
Molecular Weight: 259.325 g/mol	logS: -4.23532	SlogP: 2.0965	Reactive groups: 1

Topological Properties
Globularity: 0.0364666	Sterimol/B1: 2.51444	Sterimol/B2: 3.49378	Sterimol/B3: 4.54596
Sterimol/B4: 4.64424	Sterimol/L: 17.9965

Surface and Volume Properties
Accessible surface: 526.041	Positive charged surface: 309.114	Negative charged surface: 216.927	Volume: 271.375
Hydrophobic surface: 350.406	Hydrophilic surface: 175.635

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:

MMs03498238
PUBCHEM-ZINC06022948