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MMsINC code: MMs02356522

Type: Ionized
Formula: C₁₅H₁₈O₄-2

SMILES:

O=C([O-])C(CCCCc1ccccc1)(CC)C(=O)[O-]

InChI:

InChI=1/C15H20O4/c1-2-15(13(16)17,14(18)19)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(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)=43.7572 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -3.95162	SlogP: 0.29557	Reactive groups: 0

Topological Properties
Globularity: 0.0725656	Sterimol/B1: 2.3306	Sterimol/B2: 3.97939	Sterimol/B3: 4.0524
Sterimol/B4: 6.73982	Sterimol/L: 15.5271

Surface and Volume Properties
Accessible surface: 500.508	Positive charged surface: 263.947	Negative charged surface: 236.561	Volume: 261.375
Hydrophobic surface: 345.647	Hydrophilic surface: 154.861

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:

MMs02356521
NCID-ZINC01734082