MMsINC Database Search


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MMsINC code: MMs01728663

Type: Ionized
Formula: C₁₄H₁₃O₅-

SMILES:

O1c2c(ccc(OCC(=O)[O-])c2)C(=CC1=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6785 kcal/mol

Physical Properties
Molecular Weight: 261.253 g/mol	logS: -4.43851	SlogP: 0.9178	Reactive groups: 0

Topological Properties
Globularity: 0.0386211	Sterimol/B1: 2.17401	Sterimol/B2: 2.87131	Sterimol/B3: 3.18196
Sterimol/B4: 8.31263	Sterimol/L: 14.9339

Surface and Volume Properties
Accessible surface: 481.985	Positive charged surface: 266.214	Negative charged surface: 215.772	Volume: 240.625
Hydrophobic surface: 290.32	Hydrophilic surface: 191.665

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:

MMs01728662
IBS-ZINC00041422