MMsINC Database Search


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

MMsINC code: MMs01737798

Type: Ionized
Formula: C₁₄H₁₃O₅-

SMILES:

O1c2c(ccc(OC(C(=O)[O-])C)c2)C(=CC1=O)CC

InChI:

InChI=1/C14H14O5/c1-3-9-6-13(15)19-12-7-10(4-5-11(9)12)18-8(2)14(16)17/h4-8H,3H2,1-2H3,(H,16,17)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6658 kcal/mol

Physical Properties
Molecular Weight: 261.253 g/mol	logS: -4.2505	SlogP: 0.9162	Reactive groups: 0

Topological Properties
Globularity: 0.0552654	Sterimol/B1: 2.63003	Sterimol/B2: 3.17343	Sterimol/B3: 3.75047
Sterimol/B4: 7.06984	Sterimol/L: 14.3129

Surface and Volume Properties
Accessible surface: 469.54	Positive charged surface: 254.15	Negative charged surface: 215.39	Volume: 239.75
Hydrophobic surface: 270.728	Hydrophilic surface: 198.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01737797
IBS-ZINC00489337