NCID-ZINC05351621

MMsINC code: MMs02454041

• Type: Neutral
• Formula: C₃₀H₅₁N₅O₇
• SMILES: O1C(CC(C)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/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t19-,20+,21+,22+,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=226.362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 593.766 g/mol
• logS: -4.99008
• SlogP: 1.316
• Reactive groups: 0

Topological Properties

• Globularity: 0.0757837
• Sterimol/B1: 2.41287
• Sterimol/B2: 4.01575
• Sterimol/B3: 4.11119
• Sterimol/B4: 13.3665
• Sterimol/L: 17.6257

Surface and Volume Properties

• Accessible surface: 825.396
• Positive charged surface: 614.251
• Negative charged surface: 211.145
• Volume: 584.25
• Hydrophobic surface: 606.532
• Hydrophilic surface: 218.864

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