PEPTECH-ZINC04241980

MMsINC code: MMs02617554

• Type: Neutral
• Formula: C₃₀H₃₂N₂O₆
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCc1cc(ccc1)CC(NC(OC(C)(C)C)=O)C(O)=O
• InChI: InChI=1/C30H32N2O6/c1-30(2,3)38-29(36)32-26(27(33)34)16-19-9-8-10-20(15-19)17-31-28(35)37-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m0/s1

Potential Energy
Epot(MMFF94)=89.7157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.594 g/mol
• logS: -7.12243
• SlogP: 5.51207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369592
• Sterimol/B1: 2.14245
• Sterimol/B2: 4.9828
• Sterimol/B3: 6.43378
• Sterimol/B4: 6.44874
• Sterimol/L: 23.6898

Surface and Volume Properties

• Accessible surface: 884.47
• Positive charged surface: 534.945
• Negative charged surface: 339.377
• Volume: 496.625
• Hydrophobic surface: 654.867
• Hydrophilic surface: 229.603

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0