MMsINC Database Search


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MMsINC code: MMs03344595

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

O(c1ccc(cc1)C(CC(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-12(11-16(17)18)13-7-9-15(10-8-13)19-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4497 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -3.85605	SlogP: 2.7224	Reactive groups: 0

Topological Properties
Globularity: 0.0774992	Sterimol/B1: 2.35341	Sterimol/B2: 3.12607	Sterimol/B3: 4.42616
Sterimol/B4: 5.53044	Sterimol/L: 15.4408

Surface and Volume Properties
Accessible surface: 496.311	Positive charged surface: 272.362	Negative charged surface: 223.949	Volume: 256.625
Hydrophobic surface: 390.018	Hydrophilic surface: 106.293

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03344594
PUBCHEM-ZINC05677218