NCID-ZINC04919124

MMsINC code: MMs02416229

• Type: Neutral
• Formula: C₂₃H₄₁N₅O₇
• SMILES: OC(C(N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)N(C(C(C)C)C(O)=O)C)C)C
• InChI: InChI=1/C23H41N5O7/c1-12(2)18(25-20(31)17(24)14(5)29)22(33)28-10-8-9-15(28)21(32)26(6)11-16(30)27(7)19(13(3)4)23(34)35/h12-15,17-19,29H,8-11,24H2,1-7H3,(H,25,31)(H,34,35)/t14-,15-,17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=174.295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.609 g/mol
• logS: -1.7886
• SlogP: -1.1477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0974765
• Sterimol/B1: 2.56116
• Sterimol/B2: 2.91716
• Sterimol/B3: 7.28375
• Sterimol/B4: 7.98795
• Sterimol/L: 20.8043

Surface and Volume Properties

• Accessible surface: 802.239
• Positive charged surface: 592.156
• Negative charged surface: 210.083
• Volume: 477.75
• Hydrophobic surface: 483.411
• Hydrophilic surface: 318.828

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0