PUBCHEM-ZINC03581164

MMsINC code: MMs03016963

• Type: Neutral
• Formula: C₁₂H₂₁N₃O₆
• SMILES: OC(=O)C(NC(=O)CN)CCCCC(=O)NC(C(O)=O)C
• InChI: InChI=1/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=48.3334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.315 g/mol
• logS: -0.43316
• SlogP: -1.3358
• Reactive groups: 0

Topological Properties

• Globularity: 0.0445377
• Sterimol/B1: 2.17501
• Sterimol/B2: 4.58267
• Sterimol/B3: 5.04885
• Sterimol/B4: 5.95037
• Sterimol/L: 17.644

Surface and Volume Properties

• Accessible surface: 582.06
• Positive charged surface: 405.034
• Negative charged surface: 177.026
• Volume: 275.25
• Hydrophobic surface: 235.664
• Hydrophilic surface: 346.396

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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