MMsINC Database Search


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MMsINC code: MMs02547137

Type: Ionized
Formula: C₁₁H₇O₄-

SMILES:

O1C=C(C(=O)[O-])C(=O)c2cc(ccc12)C

InChI:

InChI=1/C11H8O4/c1-6-2-3-9-7(4-6)10(12)8(5-15-9)11(13)14/h2-5H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8574 kcal/mol

Physical Properties
Molecular Weight: 203.173 g/mol	logS: -3.22159	SlogP: 0.20392	Reactive groups: 1

Topological Properties
Globularity: 0.0208459	Sterimol/B1: 2.71773	Sterimol/B2: 2.86659	Sterimol/B3: 3.07792
Sterimol/B4: 5.34186	Sterimol/L: 12.439

Surface and Volume Properties
Accessible surface: 377.452	Positive charged surface: 168.707	Negative charged surface: 208.746	Volume: 177.875
Hydrophobic surface: 247.28	Hydrophilic surface: 130.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02547136
OAKWOOD-ZINC02583687