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NCID-ZINC01726599

MMsINC code: MMs02350314

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0189 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.34666	SlogP: 0.9774	Reactive groups: 0

Topological Properties
Globularity: 0.183352	Sterimol/B1: 2.28332	Sterimol/B2: 3.56919	Sterimol/B3: 4.82316
Sterimol/B4: 5.82831	Sterimol/L: 10.3033

Surface and Volume Properties
Accessible surface: 356.009	Positive charged surface: 227.97	Negative charged surface: 128.04	Volume: 165
Hydrophobic surface: 229.883	Hydrophilic surface: 126.126

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02350315
NCID-ZINC01726599