MMsINC Database Search


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MMsINC code: MMs01225025

Type: Ionized
Formula: C₁₅H₁₅O₅-

SMILES:

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

InChI:

InChI=1/C15H16O5/c1-3-4-10-7-14(16)20-13-8-11(5-6-12(10)13)19-9(2)15(17)18/h5-9H,3-4H2,1-2H3,(H,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3918 kcal/mol

Physical Properties
Molecular Weight: 275.28 g/mol	logS: -4.76572	SlogP: 1.3063	Reactive groups: 0

Topological Properties
Globularity: 0.0568601	Sterimol/B1: 2.42493	Sterimol/B2: 2.90842	Sterimol/B3: 4.36254
Sterimol/B4: 7.68331	Sterimol/L: 15.5787

Surface and Volume Properties
Accessible surface: 504.829	Positive charged surface: 283.503	Negative charged surface: 221.326	Volume: 258.625
Hydrophobic surface: 302.906	Hydrophilic surface: 201.923

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:

MMs01225024
ENAMINE-ZINC00134430