PUBCHEM-ZINC06380871

MMsINC code: MMs03694891

• Type: Ionized
• Formula: C₁₃H₂₀N₃O₆-
• 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)/p-1/b6-5-/t8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=39.4438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.318 g/mol
• logS: -1.84152
• SlogP: -2.8061
• Reactive groups: 0

Topological Properties

• Globularity: 0.0648919
• Sterimol/B1: 2.14012
• Sterimol/B2: 3.74085
• Sterimol/B3: 3.82894
• Sterimol/B4: 7.71865
• Sterimol/L: 17.5756

Surface and Volume Properties

• Accessible surface: 592.865
• Positive charged surface: 384.061
• Negative charged surface: 208.804
• Volume: 291
• Hydrophobic surface: 318.315
• Hydrophilic surface: 274.55

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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