MMsINC Database Search


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MMsINC code: MMs00286132

Type: Ionized
Formula: C₁₈H₁₇O₃-

SMILES:

O=C(c1cc(ccc1C(=O)[O-])C(C)(C)C)c1ccccc1

InChI:

InChI=1/C18H18O3/c1-18(2,3)13-9-10-14(17(20)21)15(11-13)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8032 kcal/mol

Physical Properties
Molecular Weight: 281.331 g/mol	logS: -5.70712	SlogP: 2.5786	Reactive groups: 0

Topological Properties
Globularity: 0.126763	Sterimol/B1: 3.61057	Sterimol/B2: 4.17898	Sterimol/B3: 4.44428
Sterimol/B4: 4.9094	Sterimol/L: 14.4635

Surface and Volume Properties
Accessible surface: 520.014	Positive charged surface: 282.302	Negative charged surface: 237.712	Volume: 282.5
Hydrophobic surface: 374.897	Hydrophilic surface: 145.117

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:

MMs00286131
ASINEX-ZINC03108919