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MMsINC code: MMs03245273

Type: Ionized
Formula: C₁₁H₇NO₄-2

SMILES:

O=C([O-])c1c2[nH]cc(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C11H9NO4/c13-9(14)4-6-5-12-10-7(6)2-1-3-8(10)11(15)16/h1-3,5,12H,4H2,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6947 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -2.19595	SlogP: -1.17623	Reactive groups: 0

Topological Properties
Globularity: 0.0450473	Sterimol/B1: 2.55567	Sterimol/B2: 2.63375	Sterimol/B3: 3.10967
Sterimol/B4: 6.41648	Sterimol/L: 12.5557

Surface and Volume Properties
Accessible surface: 386.732	Positive charged surface: 162.65	Negative charged surface: 219.03	Volume: 188.75
Hydrophobic surface: 181.257	Hydrophilic surface: 205.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs03245272
PUBCHEM-ZINC05344554