NCID-ZINC05883014

MMsINC code: MMs02509299

• Type: Neutral
• Formula: C₂₇H₄₂N₆O₇
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C1N(CCC1)CC(NC(=O)C(N)CC(=O)N)Cc1ccccc1)C(CC)C)CO
• InChI: InChI=1/C27H42N6O7/c1-3-16(2)23(26(38)31-20(15-34)27(39)40)32-25(37)21-10-7-11-33(21)14-18(12-17-8-5-4-6-9-17)30-24(36)19(28)13-22(29)35/h4-6,8-9,16,18-21,23,34H,3,7,10-15,28H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,37)(H,39,40)/t16-,18+,19+,20-,21-,23+/m0/s1

Potential Energy
Epot(MMFF94)=152.761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.668 g/mol
• logS: -3.279
• SlogP: -1.52643
• Reactive groups: 0

Topological Properties

• Globularity: 0.161553
• Sterimol/B1: 3.5702
• Sterimol/B2: 5.46471
• Sterimol/B3: 7.04017
• Sterimol/B4: 8.00955
• Sterimol/L: 20.3043

Surface and Volume Properties

• Accessible surface: 849.668
• Positive charged surface: 593.373
• Negative charged surface: 256.295
• Volume: 533.875
• Hydrophobic surface: 489.573
• Hydrophilic surface: 360.095

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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