MMsINC Database Search


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MMsINC code: MMs00849716

Type: Ionized
Formula: C₁₈H₁₉O₃-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H20O3/c1-18(2,3)15-8-10-16(11-9-15)21-12-13-4-6-14(7-5-13)17(19)20/h4-11H,12H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4902 kcal/mol

Physical Properties
Molecular Weight: 283.347 g/mol	logS: -5.45259	SlogP: 3.193	Reactive groups: 0

Topological Properties
Globularity: 0.0597492	Sterimol/B1: 2.4116	Sterimol/B2: 2.85312	Sterimol/B3: 4.44289
Sterimol/B4: 4.9061	Sterimol/L: 17.7214

Surface and Volume Properties
Accessible surface: 553.531	Positive charged surface: 314.154	Negative charged surface: 239.378	Volume: 290.75
Hydrophobic surface: 411.352	Hydrophilic surface: 142.179

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:

MMs00849715
CHEMDIV-ZINC00373752