MMsINC Database Search


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MMsINC code: MMs02201905

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O=C1c2c(N(CC(=O)C)C1=O)cccc2

InChI:

InChI=1/C11H9NO3/c1-7(13)6-12-9-5-3-2-4-8(9)10(14)11(12)15/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9949 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.27344	SlogP: 0.8049	Reactive groups: 1

Topological Properties
Globularity: 0.0657404	Sterimol/B1: 2.88901	Sterimol/B2: 3.27462	Sterimol/B3: 3.76979
Sterimol/B4: 5.65883	Sterimol/L: 11.7449

Surface and Volume Properties
Accessible surface: 385.726	Positive charged surface: 202.317	Negative charged surface: 183.409	Volume: 185.625
Hydrophobic surface: 260.28	Hydrophilic surface: 125.446

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.