SIAL-ZINC04537271

MMsINC code: MMs03919469

• Type: Ionized
• Formula: C₂₈H₃₄N₇O₇+
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)CNC(=O)CNC(OCc3ccccc3)=O)CCCNC(=[NH2+])N)c2)C(=CC1=O)C
• InChI: InChI=1/C28H33N7O7/c1-17-12-25(38)42-22-13-19(9-10-20(17)22)34-26(39)21(8-5-11-31-27(29)30)35-24(37)15-32-23(36)14-33-28(40)41-16-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1H3,(H,32,36)(H,33,40)(H,34,39)(H,35,37)(H4,29,30,31)/p+1/t21-/m0/s1

Potential Energy
Epot(MMFF94)=4.60062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.622 g/mol
• logS: -6.36561
• SlogP: -0.8152
• Reactive groups: 0

Topological Properties

• Globularity: 0.0279528
• Sterimol/B1: 3.10544
• Sterimol/B2: 4.10852
• Sterimol/B3: 5.28366
• Sterimol/B4: 12.4825
• Sterimol/L: 27.6089

Surface and Volume Properties

• Accessible surface: 1014.22
• Positive charged surface: 666.048
• Negative charged surface: 348.169
• Volume: 541.375
• Hydrophobic surface: 595.699
• Hydrophilic surface: 418.521

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0