MMsINC Database Search


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MMsINC code: MMs02860318

Type: Ionized
Formula: C₁₂H₇O₆-

SMILES:

O1c2c(C=C(C(OC)=O)C1=O)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C12H8O6/c1-17-11(15)8-5-7-4-6(10(13)14)2-3-9(7)18-12(8)16/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)=44.756 kcal/mol

Physical Properties
Molecular Weight: 247.182 g/mol	logS: -3.41861	SlogP: -0.4745	Reactive groups: 0

Topological Properties
Globularity: 0.0148382	Sterimol/B1: 2.1024	Sterimol/B2: 3.13012	Sterimol/B3: 4.07733
Sterimol/B4: 4.6833	Sterimol/L: 14.6344

Surface and Volume Properties
Accessible surface: 430.318	Positive charged surface: 223.627	Negative charged surface: 206.69	Volume: 206.625
Hydrophobic surface: 239.754	Hydrophilic surface: 190.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02860317
PUBCHEM-ZINC02033937