MMsINC Database Search


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MMsINC code: MMs01789290

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O1c2c(C=C(C(=O)C)C1=O)cc(cc2N)C

InChI:

InChI=1/C12H11NO3/c1-6-3-8-5-9(7(2)14)12(15)16-11(8)10(13)4-6/h3-5H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.479 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -3.3141	SlogP: 1.46862	Reactive groups: 1

Topological Properties
Globularity: 0.0162156	Sterimol/B1: 2.46289	Sterimol/B2: 2.51214	Sterimol/B3: 2.53115
Sterimol/B4: 6.28647	Sterimol/L: 13.0333

Surface and Volume Properties
Accessible surface: 414.679	Positive charged surface: 248.582	Negative charged surface: 166.097	Volume: 201.875
Hydrophobic surface: 266.829	Hydrophilic surface: 147.85

Pharmacophoric Properties
Hydrogen bond donors: 1	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.