NCID-ZINC05608537

MMsINC code: MMs02480336

• Type: Neutral
• Formula: C₂₇H₂₉N₃O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc1ccccc1)C(O)=O
• InChI: InChI=1/C27H29N3O5/c28-22(15-18-7-3-1-4-8-18)25(32)29-23(16-19-9-5-2-6-10-19)26(33)30-24(27(34)35)17-20-11-13-21(31)14-12-20/h1-14,22-24,31H,15-17,28H2,(H,29,32)(H,30,33)(H,34,35)/t22-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=141.302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.545 g/mol
• logS: -4.74904
• SlogP: 1.80151
• Reactive groups: 0

Topological Properties

• Globularity: 0.162136
• Sterimol/B1: 3.04908
• Sterimol/B2: 4.49277
• Sterimol/B3: 6.63343
• Sterimol/B4: 8.80217
• Sterimol/L: 17.4852

Surface and Volume Properties

• Accessible surface: 750.298
• Positive charged surface: 434.15
• Negative charged surface: 316.148
• Volume: 456.25
• Hydrophobic surface: 518.495
• Hydrophilic surface: 231.803

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0