MMsINC Database Search


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MMsINC code: MMs02284437

Type: Neutral
Formula: C₁₂H₂₀N₂O₄

SMILES:

OC(=O)C1N(CCC1)C(=O)C(NC(=O)C)C(C)C

InChI:

InChI=1/C12H20N2O4/c1-7(2)10(13-8(3)15)11(16)14-6-4-5-9(14)12(17)18/h7,9-10H,4-6H2,1-3H3,(H,13,15)(H,17,18)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3932 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -1.11602	SlogP: 0.2227	Reactive groups: 0

Topological Properties
Globularity: 0.158517	Sterimol/B1: 2.00906	Sterimol/B2: 3.36343	Sterimol/B3: 5.56756
Sterimol/B4: 5.74102	Sterimol/L: 12.58

Surface and Volume Properties
Accessible surface: 476.904	Positive charged surface: 324.365	Negative charged surface: 152.54	Volume: 245.75
Hydrophobic surface: 305.585	Hydrophilic surface: 171.319

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02284438
NCID-ZINC01642748