CHEMSTAR-ZINC04017021

MMsINC code: MMs01087847

• Type: Neutral
• Formula: C₂₆H₄₁N₅O₆
• SMILES: O(Cc1ccccc1)C(=O)CC(NC(=O)C(N)CC(C)C)C(=O)NC(C(CC)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C26H41N5O6/c1-6-16(4)22(26(36)29-17(5)23(28)33)31-25(35)20(30-24(34)19(27)12-15(2)3)13-21(32)37-14-18-10-8-7-9-11-18/h7-11,15-17,19-20,22H,6,12-14,27H2,1-5H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t16-,17-,19+,20+,22-/m0/s1

Potential Energy
Epot(MMFF94)=126.655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.643 g/mol
• logS: -5.26876
• SlogP: 0.7654
• Reactive groups: 1

Topological Properties

• Globularity: 0.0931471
• Sterimol/B1: 2.21912
• Sterimol/B2: 6.21128
• Sterimol/B3: 6.82662
• Sterimol/B4: 9.58168
• Sterimol/L: 19.9871

Surface and Volume Properties

• Accessible surface: 882.704
• Positive charged surface: 592.253
• Negative charged surface: 290.451
• Volume: 510.625
• Hydrophobic surface: 537.462
• Hydrophilic surface: 345.242

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