MMsINC Database Search


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MMsINC code: MMs02178192

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O=C1Nc2cc(NC(=O)C)c(cc2CC1)CCC(OC)=O

InChI:

InChI=1/C15H18N2O4/c1-9(18)16-12-8-13-10(3-5-14(19)17-13)7-11(12)4-6-15(20)21-2/h7-8H,3-6H2,1-2H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9289 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.18733	SlogP: 1.63524	Reactive groups: 1

Topological Properties
Globularity: 0.0517948	Sterimol/B1: 2.46316	Sterimol/B2: 2.99925	Sterimol/B3: 3.14889
Sterimol/B4: 8.88691	Sterimol/L: 15.6654

Surface and Volume Properties
Accessible surface: 531.474	Positive charged surface: 362.618	Negative charged surface: 168.856	Volume: 271.375
Hydrophobic surface: 380.757	Hydrophilic surface: 150.717

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.