ANALYTICONDISCOVERY-ZINC04200917

MMsINC code: MMs00029653

• Type: Neutral
• Formula: C₂₇H₃₅N₅O₆
• SMILES: o1cccc1C(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C27H35N5O6/c1-37-20-11-9-17(10-12-20)14-21(24(28)33)31-25(34)22-15-19(16-32(22)26(35)23-8-5-13-38-23)30-27(36)29-18-6-3-2-4-7-18/h5,8-13,18-19,21-22H,2-4,6-7,14-16H2,1H3,(H2,28,33)(H,31,34)(H2,29,30,36)/t19-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=102.714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.606 g/mol
• logS: -5.34301
• SlogP: 1.71597
• Reactive groups: 1

Topological Properties

• Globularity: 0.077191
• Sterimol/B1: 2.78098
• Sterimol/B2: 5.44838
• Sterimol/B3: 7.15999
• Sterimol/B4: 8.03058
• Sterimol/L: 22.3036

Surface and Volume Properties

• Accessible surface: 864.176
• Positive charged surface: 604.244
• Negative charged surface: 259.931
• Volume: 494.875
• Hydrophobic surface: 668.98
• Hydrophilic surface: 195.196

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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