MMsINC Database Search


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MMsINC code: MMs03507091

Type: Ionized
Formula: C₁₅H₁₃O₄-

SMILES:

O(c1cc(ccc1O)C(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C15H14O4/c1-10(15(17)18)11-7-8-13(16)14(9-11)19-12-5-3-2-4-6-12/h2-10,16H,1H3,(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.784 kcal/mol

Physical Properties
Molecular Weight: 257.265 g/mol	logS: -3.29873	SlogP: 2.0379	Reactive groups: 0

Topological Properties
Globularity: 0.139773	Sterimol/B1: 2.53635	Sterimol/B2: 3.05509	Sterimol/B3: 5.11116
Sterimol/B4: 6.23234	Sterimol/L: 13.2165

Surface and Volume Properties
Accessible surface: 479.92	Positive charged surface: 252.723	Negative charged surface: 227.197	Volume: 245.375
Hydrophobic surface: 341.469	Hydrophilic surface: 138.451

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

MMs03507090
PUBCHEM-ZINC06037091