NCID-ZINC06005081

MMsINC code: MMs02515726

• Type: Neutral
• Formula: C₃₃H₄₃N₅O₇
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(OC(C)(C)C)=O)C(=O)N1CCCC1C(=O)NCC(=O)N
• InChI: InChI=1/C33H43N5O7/c1-33(2,3)45-31(42)35-17-9-8-15-26(30(41)38-18-10-16-27(38)29(40)36-19-28(34)39)37-32(43)44-20-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-7,11-14,25-27H,8-10,15-20H2,1-3H3,(H2,34,39)(H,35,42)(H,36,40)(H,37,43)/t26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=126.976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 621.735 g/mol
• logS: -6.99906
• SlogP: 3.1812
• Reactive groups: 0

Topological Properties

• Globularity: 0.0885797
• Sterimol/B1: 4.19148
• Sterimol/B2: 6.40272
• Sterimol/B3: 9.46448
• Sterimol/B4: 10.5314
• Sterimol/L: 20.8148

Surface and Volume Properties

• Accessible surface: 1041.22
• Positive charged surface: 696.941
• Negative charged surface: 334.725
• Volume: 598
• Hydrophobic surface: 731.18
• Hydrophilic surface: 310.04

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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