NCID-ZINC05047690

MMsINC code: MMs02432256

• Type: Neutral
• Formula: C₂₇H₃₅N₃O₈
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CO)CC(C)C)C(OC)=O
• InChI: InChI=1/C27H35N3O8/c1-17(2)13-21(24(33)29-22(26(35)37-3)14-18-9-11-20(32)12-10-18)28-25(34)23(15-31)30-27(36)38-16-19-7-5-4-6-8-19/h4-12,17,21-23,31-32H,13-16H2,1-3H3,(H,28,34)(H,29,33)(H,30,36)/t21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=117.062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.59 g/mol
• logS: -5.18544
• SlogP: 1.67707
• Reactive groups: 0

Topological Properties

• Globularity: 0.0563675
• Sterimol/B1: 2.03987
• Sterimol/B2: 4.60319
• Sterimol/B3: 6.59363
• Sterimol/B4: 8.65904
• Sterimol/L: 21.7538

Surface and Volume Properties

• Accessible surface: 883.697
• Positive charged surface: 589.172
• Negative charged surface: 294.524
• Volume: 500.375
• Hydrophobic surface: 616.654
• Hydrophilic surface: 267.043

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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