NCID-ZINC05706721

MMsINC code: MMs02487448

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₈
• SMILES: O(Cc1ccccc1)C(=O)N(C(CCCCN)C(=O)NC(C(O)=O)CO)C(OCc1ccccc1)=O
• InChI: InChI=1/C25H31N3O8/c26-14-8-7-13-21(22(30)27-20(15-29)23(31)32)28(24(33)35-16-18-9-3-1-4-10-18)25(34)36-17-19-11-5-2-6-12-19/h1-6,9-12,20-21,29H,7-8,13-17,26H2,(H,27,30)(H,31,32)/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=71.2346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.536 g/mol
• logS: -3.99641
• SlogP: 2.5541
• Reactive groups: 0

Topological Properties

• Globularity: 0.203774
• Sterimol/B1: 4.8888
• Sterimol/B2: 4.94649
• Sterimol/B3: 7.02442
• Sterimol/B4: 8.19257
• Sterimol/L: 18.4455

Surface and Volume Properties

• Accessible surface: 813.767
• Positive charged surface: 532.064
• Negative charged surface: 281.704
• Volume: 466.5
• Hydrophobic surface: 530.749
• Hydrophilic surface: 283.018

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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