MMsINC Database Search


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MMsINC code: MMs03770672

Type: Ionized
Formula: C₁₄H₁₃O₅-

SMILES:

O1c2c(cc(OC(C(=O)[O-])C)c(c2)C)C(=CC1=O)C

InChI:

InChI=1/C14H14O5/c1-7-5-13(15)19-12-4-8(2)11(6-10(7)12)18-9(3)14(16)17/h4-6,9H,1-3H3,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5172 kcal/mol

Physical Properties
Molecular Weight: 261.253 g/mol	logS: -3.89575	SlogP: 0.83452	Reactive groups: 0

Topological Properties
Globularity: 0.0681935	Sterimol/B1: 2.19528	Sterimol/B2: 2.46651	Sterimol/B3: 4.77564
Sterimol/B4: 7.0933	Sterimol/L: 12.9546

Surface and Volume Properties
Accessible surface: 468.237	Positive charged surface: 248.987	Negative charged surface: 219.25	Volume: 239.5
Hydrophobic surface: 305.998	Hydrophilic surface: 162.239

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:

MMs03770671
PUBCHEM-ZINC06501371