PUBCHEM-ZINC06631920

MMsINC code: MMs03830346

• Type: Neutral
• Formula: C₂₇H₄₃N₅O₆
• SMILES: O(Cc1ccccc1)C(=O)CC(NC(=O)C(N)CC(C)C)C(=O)NC(CC(CC)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C27H43N5O6/c1-6-17(4)13-21(26(36)30-18(5)24(29)34)32-27(37)22(31-25(35)20(28)12-16(2)3)14-23(33)38-15-19-10-8-7-9-11-19/h7-11,16-18,20-22H,6,12-15,28H2,1-5H3,(H2,29,34)(H,30,36)(H,31,35)(H,32,37)/t17-,18+,20-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=141.952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.67 g/mol
• logS: -6.09743
• SlogP: 1.1555
• Reactive groups: 1

Topological Properties

• Globularity: 0.10369
• Sterimol/B1: 1.969
• Sterimol/B2: 4.13952
• Sterimol/B3: 8.31271
• Sterimol/B4: 11.5736
• Sterimol/L: 18.6832

Surface and Volume Properties

• Accessible surface: 913.696
• Positive charged surface: 609.533
• Negative charged surface: 304.163
• Volume: 527.125
• Hydrophobic surface: 568.226
• Hydrophilic surface: 345.47

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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