MMsINC Database Search


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

MMsINC code: MMs00347730

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

Oc1c(cc(cc1C)C(=O)CCC(O)=O)C

InChI:

InChI=1/C12H14O4/c1-7-5-9(6-8(2)12(7)16)10(13)3-4-11(14)15/h5-6,16H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9138 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.40846	SlogP: 2.05654	Reactive groups: 0

Topological Properties
Globularity: 0.0215981	Sterimol/B1: 2.39835	Sterimol/B2: 2.51095	Sterimol/B3: 2.54487
Sterimol/B4: 6.78124	Sterimol/L: 14.0796

Surface and Volume Properties
Accessible surface: 441.52	Positive charged surface: 275.308	Negative charged surface: 166.212	Volume: 214
Hydrophobic surface: 275.649	Hydrophilic surface: 165.871

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00347731
ASINEX-ZINC04519860