NCID-ZINC04994461

MMsINC code: MMs02425647

• Type: Neutral
• Formula: C₂₇H₃₅N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(OC)=O)CO
• InChI: InChI=1/C27H35N3O7/c1-18(2)14-22(26(34)36-3)29-24(32)21(15-19-10-6-4-7-11-19)28-25(33)23(16-31)30-27(35)37-17-20-12-8-5-9-13-20/h4-13,18,21-23,31H,14-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,35)/t21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=124.884 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.591 g/mol
• logS: -5.54739
• SlogP: 1.97147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703714
• Sterimol/B1: 2.99701
• Sterimol/B2: 5.07128
• Sterimol/B3: 6.67577
• Sterimol/B4: 7.51211
• Sterimol/L: 22.4982

Surface and Volume Properties

• Accessible surface: 854.616
• Positive charged surface: 573.549
• Negative charged surface: 281.068
• Volume: 494.375
• Hydrophobic surface: 652.114
• Hydrophilic surface: 202.502

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0