MMsINC Database Search


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

MMsINC code: MMs02248497

Type: Ionized
Formula: C₁₂H₁₁O₃-

SMILES:

O(C)c1cc2c(CC=C2CC(=O)[O-])cc1

InChI:

InChI=1/C12H12O3/c1-15-10-5-4-8-2-3-9(6-12(13)14)11(8)7-10/h3-5,7H,2,6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4919 kcal/mol

Physical Properties
Molecular Weight: 203.217 g/mol	logS: -2.55976	SlogP: 0.77467	Reactive groups: 0

Topological Properties
Globularity: 0.0549089	Sterimol/B1: 2.82859	Sterimol/B2: 3.44331	Sterimol/B3: 4.01052
Sterimol/B4: 5.459	Sterimol/L: 11.5328

Surface and Volume Properties
Accessible surface: 407.868	Positive charged surface: 257.806	Negative charged surface: 150.063	Volume: 194.375
Hydrophobic surface: 299.563	Hydrophilic surface: 108.305

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02248496
NCID-ZINC01594125