MMsINC Database Search


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MMsINC code: MMs00448846

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O1CCC(C(=O)Nc2ccccc2O)=C1C

InChI:

InChI=1/C12H13NO3/c1-8-9(6-7-16-8)12(15)13-10-4-2-3-5-11(10)14/h2-5,14H,6-7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6248 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.86496	SlogP: 2.025	Reactive groups: 0

Topological Properties
Globularity: 0.0443215	Sterimol/B1: 2.03919	Sterimol/B2: 2.56559	Sterimol/B3: 3.43714
Sterimol/B4: 6.43164	Sterimol/L: 12.9238

Surface and Volume Properties
Accessible surface: 429.773	Positive charged surface: 281.663	Negative charged surface: 148.11	Volume: 208
Hydrophobic surface: 346.859	Hydrophilic surface: 82.914

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: no related molecules available.