MMsINC Database Search


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

MMsINC code: MMs00396515

Type: Ionized
Formula: C₁₄H₁₃O₅-

SMILES:

o1c(C(=O)[O-])c(cc1COc1ccccc1OC)C

InChI:

InChI=1/C14H14O5/c1-9-7-10(19-13(9)14(15)16)8-18-12-6-4-3-5-11(12)17-2/h3-7H,8H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3038 kcal/mol

Physical Properties
Molecular Weight: 261.253 g/mol	logS: -3.54835	SlogP: 1.80552	Reactive groups: 0

Topological Properties
Globularity: 0.0642668	Sterimol/B1: 2.1538	Sterimol/B2: 3.57601	Sterimol/B3: 4.68621
Sterimol/B4: 5.39276	Sterimol/L: 14.9566

Surface and Volume Properties
Accessible surface: 491.378	Positive charged surface: 287.973	Negative charged surface: 203.404	Volume: 244.125
Hydrophobic surface: 381.073	Hydrophilic surface: 110.305

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

MMs00396514
ASINEX-ZINC04892759