MMsINC Database Search


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MMsINC code: MMs00141086

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C18H20N2O4/c1-2-23-18(22)14-9-6-10-20(12-14)17(21)15-11-16(24-19-15)13-7-4-3-5-8-13/h3-5,7-8,11,14H,2,6,9-10,12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1241 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.66371	SlogP: 2.7569	Reactive groups: 0

Topological Properties
Globularity: 0.0199069	Sterimol/B1: 1.98034	Sterimol/B2: 2.72616	Sterimol/B3: 3.40168
Sterimol/B4: 7.70624	Sterimol/L: 19.5299

Surface and Volume Properties
Accessible surface: 602.294	Positive charged surface: 384.195	Negative charged surface: 218.099	Volume: 310.75
Hydrophobic surface: 492.182	Hydrophilic surface: 110.112

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

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.