NCID-ZINC05328393

MMsINC code: MMs02451509

• Type: Neutral
• Formula: C₂₇H₃₅N₃O₈
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)CO)C(=O)NCC(OC)=O
• InChI: InChI=1/C27H35N3O8/c1-27(2,3)38-26(35)30-22(16-31)25(34)29-21(24(33)28-15-23(32)36-4)14-18-10-12-20(13-11-18)37-17-19-8-6-5-7-9-19/h5-13,21-22,31H,14-17H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=128.017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.59 g/mol
• logS: -5.01998
• SlogP: 1.73407
• Reactive groups: 1

Topological Properties

• Globularity: 0.0620348
• Sterimol/B1: 2.21626
• Sterimol/B2: 3.79671
• Sterimol/B3: 4.2279
• Sterimol/B4: 16.9628
• Sterimol/L: 20.2222

Surface and Volume Properties

• Accessible surface: 903.476
• Positive charged surface: 598.647
• Negative charged surface: 304.829
• Volume: 504.375
• Hydrophobic surface: 656.626
• Hydrophilic surface: 246.85

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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