MMsINC Database Search


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MMsINC code: MMs01877595

Type: Ionized
Formula: C₁₅H₁₅O₅-

SMILES:

O1c2c(ccc(OCC)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C15H16O5/c1-4-19-12-6-5-10-8(2)11(7-13(16)17)15(18)20-14(10)9(12)3/h5-6H,4,7H2,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2405 kcal/mol

Physical Properties
Molecular Weight: 275.28 g/mol	logS: -3.78726	SlogP: 1.22622	Reactive groups: 0

Topological Properties
Globularity: 0.0347583	Sterimol/B1: 2.73334	Sterimol/B2: 3.61209	Sterimol/B3: 3.90258
Sterimol/B4: 4.86223	Sterimol/L: 15.7905

Surface and Volume Properties
Accessible surface: 501.921	Positive charged surface: 299.022	Negative charged surface: 202.898	Volume: 257
Hydrophobic surface: 349.365	Hydrophilic surface: 152.556

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:

MMs01877594
IBS-ZINC04044894