MMsINC Database Search


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MMsINC code: MMs01747335

Type: Ionized
Formula: C₁₄H₁₃O₅-

SMILES:

O1c2c(C(=CC1=O)C)c(OC(C(=O)[O-])C)cc(c2)C

InChI:

InChI=1/C14H14O5/c1-7-4-10(18-9(3)14(16)17)13-8(2)6-12(15)19-11(13)5-7/h4-6,9H,1-3H3,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.891 kcal/mol

Physical Properties
Molecular Weight: 261.253 g/mol	logS: -4.2092	SlogP: 0.83452	Reactive groups: 0

Topological Properties
Globularity: 0.0794985	Sterimol/B1: 1.969	Sterimol/B2: 3.16076	Sterimol/B3: 3.30847
Sterimol/B4: 9.11841	Sterimol/L: 12.1186

Surface and Volume Properties
Accessible surface: 456.774	Positive charged surface: 242.694	Negative charged surface: 214.081	Volume: 240.125
Hydrophobic surface: 291.724	Hydrophilic surface: 165.05

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:

MMs01747334
IBS-ZINC00529787