MMsINC Database Search


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MMsINC code: MMs03787057

Type: Ionized
Formula: C₁₁H₈NO₄-

SMILES:

Oc1[nH]c2c(cccc2)c1C(=O)CC(=O)[O-]

InChI:

InChI=1/C11H9NO4/c13-8(5-9(14)15)10-6-3-1-2-4-7(6)12-11(10)16/h1-4,12,16H,5H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2699 kcal/mol

Physical Properties
Molecular Weight: 218.188 g/mol	logS: -2.06721	SlogP: 0.1962	Reactive groups: 0

Topological Properties
Globularity: 0.0349386	Sterimol/B1: 2.47852	Sterimol/B2: 2.72886	Sterimol/B3: 3.44751
Sterimol/B4: 6.09292	Sterimol/L: 12.9356

Surface and Volume Properties
Accessible surface: 399.928	Positive charged surface: 167.905	Negative charged surface: 226.177	Volume: 189.5
Hydrophobic surface: 215.456	Hydrophilic surface: 184.472

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03787056
PUBCHEM-ZINC06536110