MMsINC Database Search


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MMsINC code: MMs03098046

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

OC(=O)C(NCCO)CC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C14H20N2O4/c1-9-4-3-5-10(2)13(9)16-12(18)8-11(14(19)20)15-6-7-17/h3-5,11,15,17H,6-8H2,1-2H3,(H,16,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3579 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -1.35007	SlogP: 0.66714	Reactive groups: 0

Topological Properties
Globularity: 0.220766	Sterimol/B1: 2.31678	Sterimol/B2: 4.11912	Sterimol/B3: 5.5858
Sterimol/B4: 6.90195	Sterimol/L: 13.2061

Surface and Volume Properties
Accessible surface: 525.013	Positive charged surface: 359.64	Negative charged surface: 165.373	Volume: 272
Hydrophobic surface: 364.076	Hydrophilic surface: 160.937

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.