NCID-ZINC05706726

MMsINC code: MMs02487453

• Type: Neutral
• Formula: C₂₇H₃₅N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)N(C(CCCCN)C(=O)NC(C(C)C)C(O)=O)C(OCc1ccccc1)=O
• InChI: InChI=1/C27H35N3O7/c1-19(2)23(25(32)33)29-24(31)22(15-9-10-16-28)30(26(34)36-17-20-11-5-3-6-12-20)27(35)37-18-21-13-7-4-8-14-21/h3-8,11-14,19,22-23H,9-10,15-18,28H2,1-2H3,(H,29,31)(H,32,33)/t22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=79.8365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.591 g/mol
• logS: -4.9297
• SlogP: 4.2178
• Reactive groups: 0

Topological Properties

• Globularity: 0.221008
• Sterimol/B1: 3.71983
• Sterimol/B2: 4.48796
• Sterimol/B3: 5.85539
• Sterimol/B4: 11.0775
• Sterimol/L: 18.0422

Surface and Volume Properties

• Accessible surface: 837.035
• Positive charged surface: 543.622
• Negative charged surface: 293.413
• Volume: 494.875
• Hydrophobic surface: 574.661
• Hydrophilic surface: 262.374

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