NCID-ZINC06002313

MMsINC code: MMs02514443

• Type: Neutral
• Formula: C₃₀H₃₉N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)CNC(=O)C(NC(OC(C)(C)C)=O)Cc1ccc(NC(=O)CCCCC(=O)C)cc1
• InChI: InChI=1/C30H39N3O7/c1-21(34)10-8-9-13-26(35)32-24-16-14-22(15-17-24)18-25(33-29(38)40-30(2,3)4)28(37)31-19-27(36)39-20-23-11-6-5-7-12-23/h5-7,11-12,14-17,25H,8-10,13,18-20H2,1-4H3,(H,31,37)(H,32,35)(H,33,38)/t25-/m1/s1

Potential Energy
Epot(MMFF94)=123.337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.656 g/mol
• logS: -5.70775
• SlogP: 4.33627
• Reactive groups: 1

Topological Properties

• Globularity: 0.0207757
• Sterimol/B1: 2.33656
• Sterimol/B2: 3.55021
• Sterimol/B3: 4.00097
• Sterimol/B4: 13.4384
• Sterimol/L: 28.3766

Surface and Volume Properties

• Accessible surface: 967.865
• Positive charged surface: 639.423
• Negative charged surface: 328.442
• Volume: 539.375
• Hydrophobic surface: 726.681
• Hydrophilic surface: 241.184

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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