MMsINC Database Search


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MMsINC code: MMs00497122

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

Oc1ccc(cc1C(=O)[O-])C(C)(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7936 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -4.3996	SlogP: 2.0816	Reactive groups: 0

Topological Properties
Globularity: 0.203569	Sterimol/B1: 2.37828	Sterimol/B2: 2.44073	Sterimol/B3: 5.23573
Sterimol/B4: 5.80822	Sterimol/L: 13.5066

Surface and Volume Properties
Accessible surface: 461.496	Positive charged surface: 245.137	Negative charged surface: 216.359	Volume: 254.125
Hydrophobic surface: 321.272	Hydrophilic surface: 140.224

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00497121
CHEMBLOCK-ZINC00095144