MMsINC Database Search


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

MMsINC code: MMs02543416

Type: Ionized
Formula: C₁₂H₁₃O₃-

SMILES:

O=C(CCCC(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C12H14O3/c1-9-4-2-5-10(8-9)11(13)6-3-7-12(14)15/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8745 kcal/mol

Physical Properties
Molecular Weight: 205.233 g/mol	logS: -2.38561	SlogP: 1.09792	Reactive groups: 0

Topological Properties
Globularity: 0.0181233	Sterimol/B1: 2.37594	Sterimol/B2: 2.49026	Sterimol/B3: 2.51953
Sterimol/B4: 5.65797	Sterimol/L: 15.2215

Surface and Volume Properties
Accessible surface: 434.494	Positive charged surface: 243.955	Negative charged surface: 190.539	Volume: 204
Hydrophobic surface: 304.985	Hydrophilic surface: 129.509

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:

MMs02543415
OAKWOOD-ZINC02378641