MMsINC Database Search


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

MMsINC code: MMs03485808

Type: Ionized
Formula: C₁₈H₁₉O₃-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C18H20O3/c1-13(17(19)20)21-16-11-9-15(10-12-16)18(2,3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3246 kcal/mol

Physical Properties
Molecular Weight: 283.347 g/mol	logS: -5.16558	SlogP: 2.5297	Reactive groups: 0

Topological Properties
Globularity: 0.122018	Sterimol/B1: 3.42169	Sterimol/B2: 3.42676	Sterimol/B3: 3.91338
Sterimol/B4: 6.32474	Sterimol/L: 14.9531

Surface and Volume Properties
Accessible surface: 534.179	Positive charged surface: 304.429	Negative charged surface: 229.75	Volume: 291.5
Hydrophobic surface: 396.463	Hydrophilic surface: 137.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03485807
PUBCHEM-ZINC06007558