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NCID-ZINC01726599

MMsINC code: MMs02350315

Type: Ionized
Formula: C₉H₈NO₃-

SMILES:

O=C([O-])c1ccccc1N(C=O)C

InChI:

InChI=1/C9H9NO3/c1-10(6-11)8-5-3-2-4-7(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)=41.8636 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: 0.0860403	Sterimol/B1: 2.26652	Sterimol/B2: 3.95353	Sterimol/B3: 4.36732
Sterimol/B4: 4.52106	Sterimol/L: 10.4236

Surface and Volume Properties
Accessible surface: 348.89	Positive charged surface: 184.543	Negative charged surface: 164.347	Volume: 164.625
Hydrophobic surface: 218.574	Hydrophilic surface: 130.316

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:

MMs02350314
NCID-ZINC01726599