CHEMSTAR-ZINC04016478

MMsINC code: MMs01087506

• Type: Neutral
• Formula: C₃₀H₃₄N₄O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(=O)NC(C(O)C)C(=O)N
• InChI: InChI=1/C30H34N4O7/c1-19(35)26(27(31)37)34-29(39)24(17-21-12-14-23(36)15-13-21)32-28(38)25(16-20-8-4-2-5-9-20)33-30(40)41-18-22-10-6-3-7-11-22/h2-15,19,24-26,35-36H,16-18H2,1H3,(H2,31,37)(H,32,38)(H,33,40)(H,34,39)/t19-,24+,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=135.093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.623 g/mol
• logS: -5.65299
• SlogP: 1.57444
• Reactive groups: 0

Topological Properties

• Globularity: 0.196425
• Sterimol/B1: 2.18303
• Sterimol/B2: 3.93741
• Sterimol/B3: 8.12785
• Sterimol/B4: 11.8236
• Sterimol/L: 19.3854

Surface and Volume Properties

• Accessible surface: 892.652
• Positive charged surface: 532.684
• Negative charged surface: 359.968
• Volume: 532.75
• Hydrophobic surface: 607.737
• Hydrophilic surface: 284.915

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 3
• Oprea's lead like rule: 0