PUBCHEM-ZINC06486906

MMsINC code: MMs03761721

• Type: Ionized
• Formula: C₁₁H₁₆N₃O₆-
• SMILES: O(C(=O)\C=C\C(=O)NCC(N)C(=O)NC(C(=O)[O-])C)C
• InChI: InChI=1/C11H17N3O6/c1-6(11(18)19)14-10(17)7(12)5-13-8(15)3-4-9(16)20-2/h3-4,6-7H,5,12H2,1-2H3,(H,13,15)(H,14,17)(H,18,19)/p-1/b4-3+/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=32.2648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.264 g/mol
• logS: -1.12453
• SlogP: -3.5863
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365689
• Sterimol/B1: 2.38112
• Sterimol/B2: 2.43878
• Sterimol/B3: 5.12627
• Sterimol/B4: 5.57002
• Sterimol/L: 18.8171

Surface and Volume Properties

• Accessible surface: 544.314
• Positive charged surface: 334.812
• Negative charged surface: 209.502
• Volume: 255
• Hydrophobic surface: 260.135
• Hydrophilic surface: 284.179

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: 0