MMsINC Database Search


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MMsINC code: MMs00756531

Type: Ionized
Formula: C₁₆H₁₃O₅-

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C16H14O5/c1-8-7-20-13-6-14-12(5-11(8)13)9(2)10(16(19)21-14)3-4-15(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0227 kcal/mol

Physical Properties
Molecular Weight: 285.275 g/mol	logS: -4.73692	SlogP: 1.96382	Reactive groups: 0

Topological Properties
Globularity: 0.035451	Sterimol/B1: 2.05063	Sterimol/B2: 2.8422	Sterimol/B3: 3.35288
Sterimol/B4: 6.65091	Sterimol/L: 15.501

Surface and Volume Properties
Accessible surface: 494.213	Positive charged surface: 255.22	Negative charged surface: 233.469	Volume: 259.375
Hydrophobic surface: 330.186	Hydrophilic surface: 164.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00756530
CHEMBRIDGE-ZINC03881757