MMsINC Database Search


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MMsINC code: MMs03374566

Type: Neutral
Formula: C₁₂H₂₁N₃O₅

SMILES:

OC1CC(N(C1)C(=O)C(NC(=O)CN)C(C)C)C(O)=O

InChI:

InChI=1/C12H21N3O5/c1-6(2)10(14-9(17)4-13)11(18)15-5-7(16)3-8(15)12(19)20/h6-8,10,16H,3-5,13H2,1-2H3,(H,14,17)(H,19,20)/t7-,8+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5369 kcal/mol

Physical Properties
Molecular Weight: 287.316 g/mol	logS: -0.39571	SlogP: -1.8677	Reactive groups: 0

Topological Properties
Globularity: 0.167574	Sterimol/B1: 2.47844	Sterimol/B2: 3.82706	Sterimol/B3: 3.86849
Sterimol/B4: 8.04624	Sterimol/L: 13.7373

Surface and Volume Properties
Accessible surface: 497.683	Positive charged surface: 357.205	Negative charged surface: 140.478	Volume: 263.875
Hydrophobic surface: 228.723	Hydrophilic surface: 268.96

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.