CHEMSTAR-ZINC04016488

MMsINC code: MMs01087512

• Type: Neutral
• Formula: C₃₅H₄₃N₃O₈
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)C(=O)NC(C(O)C)C(OC)=O
• InChI: InChI=1/C35H43N3O8/c1-23(39)30(33(42)44-5)38-32(41)28(21-25-16-18-27(19-17-25)45-22-26-14-10-7-11-15-26)36-31(40)29(20-24-12-8-6-9-13-24)37-34(43)46-35(2,3)4/h6-19,23,28-30,39H,20-22H2,1-5H3,(H,36,40)(H,37,43)(H,38,41)/t23-,28+,29+,30-/m0/s1

Potential Energy
Epot(MMFF94)=182.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 633.742 g/mol
• logS: -7.17656
• SlogP: 3.73384
• Reactive groups: 0

Topological Properties

• Globularity: 0.141853
• Sterimol/B1: 3.53189
• Sterimol/B2: 7.58325
• Sterimol/B3: 8.0398
• Sterimol/B4: 9.83037
• Sterimol/L: 21.1359

Surface and Volume Properties

• Accessible surface: 1008.03
• Positive charged surface: 648.628
• Negative charged surface: 359.405
• Volume: 612.875
• Hydrophobic surface: 800.782
• Hydrophilic surface: 207.248

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