PUBCHEM-ZINC06380871

MMsINC code: MMs03694890

• Type: Neutral
• Formula: C₁₃H₂₁N₃O₆
• SMILES: O(C(=O)\C=C/C(=O)NCC(N)C(=O)NC(CCC)C(O)=O)C
• InChI: InChI=1/C13H21N3O6/c1-3-4-9(13(20)21)16-12(19)8(14)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b6-5-/t8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=76.1764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.326 g/mol
• logS: -1.58107
• SlogP: -1.4714
• Reactive groups: 0

Topological Properties

• Globularity: 0.0530997
• Sterimol/B1: 2.24938
• Sterimol/B2: 2.6469
• Sterimol/B3: 4.13883
• Sterimol/B4: 8.70909
• Sterimol/L: 17.1718

Surface and Volume Properties

• Accessible surface: 597.4
• Positive charged surface: 406.876
• Negative charged surface: 190.524
• Volume: 291
• Hydrophobic surface: 330.52
• Hydrophilic surface: 266.88

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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