MMsINC Database Search


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MMsINC code: MMs01224561

Type: Ionized
Formula: C₁₈H₁₃O₅-

SMILES:

O1c2c(ccc(OC(C(=O)[O-])C)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C18H14O5/c1-11(18(20)21)22-13-7-8-14-15(12-5-3-2-4-6-12)10-17(19)23-16(14)9-13/h2-11H,1H3,(H,20,21)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3279 kcal/mol

Physical Properties
Molecular Weight: 309.297 g/mol	logS: -5.18237	SlogP: 1.37179	Reactive groups: 0

Topological Properties
Globularity: 0.0743719	Sterimol/B1: 2.58019	Sterimol/B2: 2.81875	Sterimol/B3: 5.03936
Sterimol/B4: 7.83589	Sterimol/L: 15.44

Surface and Volume Properties
Accessible surface: 548.64	Positive charged surface: 276.289	Negative charged surface: 272.351	Volume: 284.25
Hydrophobic surface: 367.214	Hydrophilic surface: 181.426

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:

MMs01224560
ENAMINE-ZINC00123810