NCID-ZINC05706711

MMsINC code: MMs02487441

• Type: Neutral
• Formula: C₂₈H₃₇N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)N(C(CCCCN)C(=O)NC(CC(C)C)C(O)=O)C(OCc1ccccc1)=O
• InChI: InChI=1/C28H37N3O7/c1-20(2)17-23(26(33)34)30-25(32)24(15-9-10-16-29)31(27(35)37-18-21-11-5-3-6-12-21)28(36)38-19-22-13-7-4-8-14-22/h3-8,11-14,20,23-24H,9-10,15-19,29H2,1-2H3,(H,30,32)(H,33,34)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=67.7121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.618 g/mol
• logS: -5.75837
• SlogP: 4.6079
• Reactive groups: 0

Topological Properties

• Globularity: 0.267947
• Sterimol/B1: 3.86896
• Sterimol/B2: 6.5526
• Sterimol/B3: 7.47346
• Sterimol/B4: 8.10889
• Sterimol/L: 18.7744

Surface and Volume Properties

• Accessible surface: 853.173
• Positive charged surface: 565.552
• Negative charged surface: 287.621
• Volume: 513.875
• Hydrophobic surface: 595.375
• Hydrophilic surface: 257.798

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