MMsINC Database Search


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MMsINC code: MMs02338123

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

OC(C(=O)[O-])(c1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-11-8-9-14(10-12(11)2)16(19,15(17)18)13-6-4-3-5-7-13/h3-10,19H,1-2H3,(H,17,18)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5566 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -4.12793	SlogP: 1.60074	Reactive groups: 0

Topological Properties
Globularity: 0.211814	Sterimol/B1: 3.7653	Sterimol/B2: 3.88464	Sterimol/B3: 5.11212
Sterimol/B4: 5.36455	Sterimol/L: 12.6691

Surface and Volume Properties
Accessible surface: 473.579	Positive charged surface: 249.423	Negative charged surface: 224.156	Volume: 253.5
Hydrophobic surface: 381.762	Hydrophilic surface: 91.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02338122
NCID-ZINC01710974