ANALYTICONDISCOVERY-ZINC04221522

MMsINC code: MMs00029910

• Type: Ionized
• Formula: C₃₀H₃₆N₆O₈-2
• SMILES: O=C(N1CC(NC(=O)c2n(ccc2)C)CC1C(=O)[O-])C1CCCCC1C(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(=O)[O-]
• InChI: InChI=1/C30H38N6O8/c1-33-11-5-9-21(33)25(37)31-17-13-23(29(41)42)35(15-17)27(39)19-7-3-4-8-20(19)28(40)36-16-18(14-24(36)30(43)44)32-26(38)22-10-6-12-34(22)2/h5-6,9-12,17-20,23-24H,3-4,7-8,13-16H2,1-2H3,(H,31,37)(H,32,38)(H,41,42)(H,43,44)/p-2/t17-,18-,19-,20+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=67.2399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.652 g/mol
• logS: -2.89452
• SlogP: -1.513
• Reactive groups: 0

Topological Properties

• Globularity: 0.0704422
• Sterimol/B1: 2.5626
• Sterimol/B2: 5.36664
• Sterimol/B3: 6.68584
• Sterimol/B4: 7.4484
• Sterimol/L: 23.0607

Surface and Volume Properties

• Accessible surface: 910.709
• Positive charged surface: 578.612
• Negative charged surface: 332.098
• Volume: 556.5
• Hydrophobic surface: 654.586
• Hydrophilic surface: 256.123

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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