MMsINC Database Search


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MMsINC code: MMs00125269

Type: Neutral
Formula: C₉H₇NO₃

SMILES:

O1c2c(cccc2)C(O)=C(N)C1=O

InChI:

InChI=1/C9H7NO3/c10-7-8(11)5-3-1-2-4-6(5)13-9(7)12/h1-4,11H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2486 kcal/mol

Physical Properties
Molecular Weight: 177.159 g/mol	logS: -2.20199	SlogP: 0.7909	Reactive groups: 0

Topological Properties
Globularity: 1.47921e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09826	Sterimol/B3: 2.90989
Sterimol/B4: 5.21732	Sterimol/L: 10.8758

Surface and Volume Properties
Accessible surface: 339.59	Positive charged surface: 193.221	Negative charged surface: 146.369	Volume: 154.5
Hydrophobic surface: 190.902	Hydrophilic surface: 148.688

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.