NCID-ZINC05811149

MMsINC code: MMs02500603

• Type: Neutral
• Formula: C₂₉H₄₈ClN₅O₈
• SMILES: ClCC(O)CC1OC(=O)CCNC(=O)C(N(C)C(=O)C(N(C)C(=O)C(NC(=O)C2N(CCC2)C1=O)C(CC)C)C(C)C)C
• InChI: InChI=1/C29H48ClN5O8/c1-8-17(4)23-28(41)34(7)24(16(2)3)29(42)33(6)18(5)25(38)31-12-11-22(37)43-21(14-19(36)15-30)27(40)35-13-9-10-20(35)26(39)32-23/h16-21,23-24,36H,8-15H2,1-7H3,(H,31,38)(H,32,39)/t17-,18-,19-,20-,21-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=410.814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 630.183 g/mol
• logS: -4.19517
• SlogP: 0.2597
• Reactive groups: 1

Topological Properties

• Globularity: 0.203627
• Sterimol/B1: 3.74097
• Sterimol/B2: 4.9294
• Sterimol/B3: 5.72267
• Sterimol/B4: 9.79977
• Sterimol/L: 15.4335

Surface and Volume Properties

• Accessible surface: 788.844
• Positive charged surface: 565.812
• Negative charged surface: 223.032
• Volume: 574.375
• Hydrophobic surface: 536.715
• Hydrophilic surface: 252.129

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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