MMsINC Database Search


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MMsINC code: MMs00869744

Type: Ionized
Formula: C₁₁H₇O₄-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8619 kcal/mol

Physical Properties
Molecular Weight: 203.173 g/mol	logS: -3.5108	SlogP: 0.04732	Reactive groups: 0

Topological Properties
Globularity: 0.0234101	Sterimol/B1: 2.53233	Sterimol/B2: 2.86137	Sterimol/B3: 2.91828
Sterimol/B4: 5.41007	Sterimol/L: 12.1582

Surface and Volume Properties
Accessible surface: 379.654	Positive charged surface: 171.836	Negative charged surface: 207.817	Volume: 178.375
Hydrophobic surface: 226.394	Hydrophilic surface: 153.26

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

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Parent related molecule:

MMs00869743
CHEMDIV-ZINC02023765