NCID-ZINC05460509

MMsINC code: MMs02463763

• Type: Ionized
• Formula: C₃₄H₃₉N₄O₇+
• SMILES: O(Cc1ccccc1)C(=O)N(C(CCCC[NH3+])C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(OCc1ccccc1)=O
• InChI: InChI=1/C34H38N4O7/c1-43-32(40)29(20-26-21-36-28-17-9-8-16-27(26)28)37-31(39)30(18-10-11-19-35)38(33(41)44-22-24-12-4-2-5-13-24)34(42)45-23-25-14-6-3-7-15-25/h2-9,12-17,21,29-30,36H,10-11,18-20,22-23,35H2,1H3,(H,37,39)/p+1/t29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=61.6709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 615.707 g/mol
• logS: -6.70616
• SlogP: 4.65737
• Reactive groups: 0

Topological Properties

• Globularity: 0.343234
• Sterimol/B1: 3.76366
• Sterimol/B2: 6.52063
• Sterimol/B3: 8.62871
• Sterimol/B4: 10.8453
• Sterimol/L: 19.0331

Surface and Volume Properties

• Accessible surface: 971.825
• Positive charged surface: 647.308
• Negative charged surface: 321.732
• Volume: 597.75
• Hydrophobic surface: 759.611
• Hydrophilic surface: 212.214

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• 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