CHEMSTAR-ZINC04016577

MMsINC code: MMs01087590

• Type: Neutral
• Formula: C₃₂H₄₅N₃O₈
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(=O)NC(C(O)C)C(OC)=O
• InChI: InChI=1/C32H45N3O8/c1-20(2)17-25(34-31(40)43-32(4,5)6)28(37)33-26(29(38)35-27(21(3)36)30(39)41-7)18-22-13-15-24(16-14-22)42-19-23-11-9-8-10-12-23/h8-16,20-21,25-27,36H,17-19H2,1-7H3,(H,33,37)(H,34,40)(H,35,38)/t21-,25+,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=157.912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.725 g/mol
• logS: -6.90661
• SlogP: 3.53727
• Reactive groups: 0

Topological Properties

• Globularity: 0.120676
• Sterimol/B1: 2.40614
• Sterimol/B2: 5.99032
• Sterimol/B3: 8.19985
• Sterimol/B4: 10.5845
• Sterimol/L: 21.9812

Surface and Volume Properties

• Accessible surface: 1000.81
• Positive charged surface: 662.273
• Negative charged surface: 338.534
• Volume: 586.625
• Hydrophobic surface: 758.316
• Hydrophilic surface: 242.494

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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