MMsINC Database Search


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MMsINC code: MMs03683239

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

OC(=O)C(NCCO)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C14H20N2O4/c1-2-10-5-3-4-6-11(10)16-13(18)9-12(14(19)20)15-7-8-17/h3-6,12,15,17H,2,7-9H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0796 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -1.70482	SlogP: 0.61267	Reactive groups: 0

Topological Properties
Globularity: 0.107633	Sterimol/B1: 2.98703	Sterimol/B2: 3.03918	Sterimol/B3: 4.33393
Sterimol/B4: 6.9234	Sterimol/L: 12.9692

Surface and Volume Properties
Accessible surface: 537.135	Positive charged surface: 374.4	Negative charged surface: 162.735	Volume: 274.25
Hydrophobic surface: 352.588	Hydrophilic surface: 184.547

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.