MMsINC Database Search


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MMsINC code: MMs00260967

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

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

InChI:

InChI=1/C12H11NO3/c1-8(14)6-7-13-10-5-3-2-4-9(10)11(15)12(13)16/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7165 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.15536	SlogP: 1.195	Reactive groups: 1

Topological Properties
Globularity: 0.0735752	Sterimol/B1: 2.14645	Sterimol/B2: 3.91801	Sterimol/B3: 3.92581
Sterimol/B4: 5.52666	Sterimol/L: 12.9003

Surface and Volume Properties
Accessible surface: 422.048	Positive charged surface: 231.576	Negative charged surface: 190.472	Volume: 203
Hydrophobic surface: 294.093	Hydrophilic surface: 127.955

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.