PUBCHEM-ZINC03874712

MMsINC code: MMs03082528

• Type: Ionized
• Formula: C₂₇H₃₀N₃O₉-3
• SMILES: O(C(C(=O)[O-])C(=O)[O-])c1ccc(cc1)CC(NC(=O)NC(Cc1ccccc1)C(=O)[O-])C(=O)NCCCCC
• InChI: InChI=1/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/p-3/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=83.1774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.549 g/mol
• logS: -5.81431
• SlogP: -2.18836
• Reactive groups: 1

Topological Properties

• Globularity: 0.0564713
• Sterimol/B1: 2.37371
• Sterimol/B2: 3.61678
• Sterimol/B3: 4.38495
• Sterimol/B4: 11.5141
• Sterimol/L: 21.1746

Surface and Volume Properties

• Accessible surface: 848.756
• Positive charged surface: 461.557
• Negative charged surface: 387.199
• Volume: 500
• Hydrophobic surface: 515.718
• Hydrophilic surface: 333.038

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 6
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0