NCID-ZINC05520003

MMsINC code: MMs02470252

• Type: Neutral
• Formula: C₂₉H₄₇N₅O₇
• SMILES: O1C(CC=C)C(=O)N2C(CCC2)C(=O)NC(C(CC)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)NCCC1=O
• InChI: InChI=1/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)/t18-,19-,20-,21-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=214.423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.723 g/mol
• logS: -4.12226
• SlogP: 0.846
• Reactive groups: 0

Topological Properties

• Globularity: 0.0969428
• Sterimol/B1: 2.13925
• Sterimol/B2: 2.54878
• Sterimol/B3: 5.95484
• Sterimol/B4: 12.8014
• Sterimol/L: 16.9579

Surface and Volume Properties

• Accessible surface: 797.448
• Positive charged surface: 573.966
• Negative charged surface: 223.482
• Volume: 561.375
• Hydrophobic surface: 577.386
• Hydrophilic surface: 220.062

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 2
• Oprea's lead like rule: 0