MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00840048

Type: Ionized
Formula: C₁₄H₁₃O₃-

SMILES:

o1cccc1C(CC(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C14H14O3/c1-10-4-6-11(7-5-10)12(9-14(15)16)13-3-2-8-17-13/h2-8,12H,9H2,1H3,(H,15,16)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7368 kcal/mol

Physical Properties
Molecular Weight: 229.255 g/mol	logS: -3.42607	SlogP: 1.85992	Reactive groups: 0

Topological Properties
Globularity: 0.17632	Sterimol/B1: 3.50226	Sterimol/B2: 3.95476	Sterimol/B3: 4.12167
Sterimol/B4: 5.20876	Sterimol/L: 12.2259

Surface and Volume Properties
Accessible surface: 456.367	Positive charged surface: 235.106	Negative charged surface: 221.261	Volume: 228.375
Hydrophobic surface: 369.106	Hydrophilic surface: 87.261

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:

MMs00840047
CHEMDIV-ZINC00209103