MMsINC Database Search


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MMsINC code: MMs00835643

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

O(C(=O)c1nc(ccc1)C(=O)[O-])CC

InChI:

InChI=1/C9H9NO4/c1-2-14-9(13)7-5-3-4-6(10-7)8(11)12/h3-5H,2H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5687 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -1.37137	SlogP: -0.3782	Reactive groups: 0

Topological Properties
Globularity: 0.0171343	Sterimol/B1: 2.38042	Sterimol/B2: 2.38095	Sterimol/B3: 4.14676
Sterimol/B4: 5.2397	Sterimol/L: 12.1165

Surface and Volume Properties
Accessible surface: 395.631	Positive charged surface: 215.513	Negative charged surface: 180.119	Volume: 173.375
Hydrophobic surface: 222.661	Hydrophilic surface: 172.97

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

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Parent related molecule:

MMs00835642
CHEMDIV-ZINC00174778