MMsINC Database Search


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MMsINC code: MMs02247905

Type: Ionized
Formula: C₁₇H₁₇O₃-

SMILES:

OC(C(C(=O)[O-])(C)c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C17H18O3/c1-16(15(18)19,13-9-5-3-6-10-13)17(2,20)14-11-7-4-8-12-14/h3-12,20H,1-2H3,(H,18,19)/p-1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5784 kcal/mol

Physical Properties
Molecular Weight: 269.32 g/mol	logS: -3.6451	SlogP: 1.9134	Reactive groups: 0

Topological Properties
Globularity: 0.166395	Sterimol/B1: 2.31572	Sterimol/B2: 3.36322	Sterimol/B3: 5.08814
Sterimol/B4: 5.51243	Sterimol/L: 14.6788

Surface and Volume Properties
Accessible surface: 475.246	Positive charged surface: 252.372	Negative charged surface: 222.874	Volume: 271.625
Hydrophobic surface: 378.482	Hydrophilic surface: 96.764

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

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:

MMs02247904
NCID-ZINC01593535