MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02235573

Type: Ionized
Formula: C₁₅H₁₈O₄-2

SMILES:

O=C([O-])C(CCc1ccccc1)(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C15H20O4/c1-11(2)10-15(13(16)17,14(18)19)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.944 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -3.95162	SlogP: 0.15147	Reactive groups: 0

Topological Properties
Globularity: 0.114982	Sterimol/B1: 3.48322	Sterimol/B2: 3.91997	Sterimol/B3: 4.46696
Sterimol/B4: 4.87173	Sterimol/L: 14.6098

Surface and Volume Properties
Accessible surface: 482.77	Positive charged surface: 260.498	Negative charged surface: 222.272	Volume: 259.5
Hydrophobic surface: 339.352	Hydrophilic surface: 143.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02235572
NCID-ZINC01577310