MMsINC Database Search


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MMsINC code: MMs00286215

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

Oc1ccc(N2C(=O)C3C(CCCC3)C2=O)cc1

InChI:

InChI=1/C14H15NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h5-8,11-12,16H,1-4H2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9827 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.75096	SlogP: 2.0718	Reactive groups: 0

Topological Properties
Globularity: 0.0326832	Sterimol/B1: 2.81738	Sterimol/B2: 2.85936	Sterimol/B3: 2.9336
Sterimol/B4: 5.21654	Sterimol/L: 14.2552

Surface and Volume Properties
Accessible surface: 440.354	Positive charged surface: 281.619	Negative charged surface: 158.735	Volume: 229.25
Hydrophobic surface: 327.581	Hydrophilic surface: 112.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.