PUBCHEM-ZINC06091714

MMsINC code: MMs03537754

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₇
• SMILES: Oc1c(cccc1O)C(=O)NC(CCCCN)C(=O)NC(C(O)=O)CO
• InChI: InChI=1/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)/t10-,11+/m1/s1

Potential Energy
Epot(MMFF94)=83.4621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.374 g/mol
• logS: -1.06965
• SlogP: -1.1131
• Reactive groups: 0

Topological Properties

• Globularity: 0.119445
• Sterimol/B1: 2.41533
• Sterimol/B2: 4.93532
• Sterimol/B3: 5.66449
• Sterimol/B4: 8.8361
• Sterimol/L: 15.6019

Surface and Volume Properties

• Accessible surface: 650.101
• Positive charged surface: 450.355
• Negative charged surface: 199.745
• Volume: 330.375
• Hydrophobic surface: 306.303
• Hydrophilic surface: 343.798

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0