MMsINC Database Search


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MMsINC code: MMs03542228

Type: Ionized
Formula: C₁₇H₁₅O₆-

SMILES:

O(CC(=O)[O-])c1cc(O)c(C(=O)CCc2ccccc2)c(O)c1

InChI:

InChI=1/C17H16O6/c18-13(7-6-11-4-2-1-3-5-11)17-14(19)8-12(9-15(17)20)23-10-16(21)22/h1-5,8-9,19-20H,6-7,10H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6264 kcal/mol

Physical Properties
Molecular Weight: 315.301 g/mol	logS: -2.98385	SlogP: 1.04197	Reactive groups: 0

Topological Properties
Globularity: 0.04536	Sterimol/B1: 2.1899	Sterimol/B2: 3.64082	Sterimol/B3: 3.64258
Sterimol/B4: 6.64068	Sterimol/L: 17.9203

Surface and Volume Properties
Accessible surface: 557.502	Positive charged surface: 311.669	Negative charged surface: 245.834	Volume: 285.5
Hydrophobic surface: 363.155	Hydrophilic surface: 194.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03542227
PUBCHEM-ZINC06096126