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ACROSORGANICS-ZINC01704349

MMsINC code: MMs00011453

Type: Ionized
Formula: C₉H₈NO₃-

SMILES:

O=C([O-])c1ccc(N(C=O)C)cc1

InChI:

InChI=1/C9H9NO3/c1-10(6-11)8-4-2-7(3-5-8)9(12)13/h2-6H,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1945 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 178.167 g/mol	logS: -1.60711	SlogP: -0.3573	Reactive groups: 0

Topological Properties
Globularity: 0.0115804	Sterimol/B1: 2.38518	Sterimol/B2: 2.38533	Sterimol/B3: 2.55043
Sterimol/B4: 4.85432	Sterimol/L: 11.9908

Surface and Volume Properties
Accessible surface: 356.886	Positive charged surface: 194.859	Negative charged surface: 162.027	Volume: 167.25
Hydrophobic surface: 205.771	Hydrophilic surface: 151.115

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:

MMs00011452
ACROSORGANICS-ZINC01704349