MMsINC Database Search


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

MMsINC code: MMs02825351

Type: Neutral
Formula: C₁₄H₁₀O₅

SMILES:

O1c2c(C=C(C(OCC)=O)C1=O)cc1c(occ1)c2

InChI:

InChI=1/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6798 kcal/mol

Physical Properties
Molecular Weight: 258.229 g/mol	logS: -4.9613	SlogP: 2.2983	Reactive groups: 0

Topological Properties
Globularity: 0.00880436	Sterimol/B1: 2.42569	Sterimol/B2: 2.53628	Sterimol/B3: 3.72781
Sterimol/B4: 4.19765	Sterimol/L: 16.8034

Surface and Volume Properties
Accessible surface: 469.935	Positive charged surface: 260.799	Negative charged surface: 202.645	Volume: 228.375
Hydrophobic surface: 339.517	Hydrophilic surface: 130.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.