PEPTECH-ZINC04218188

MMsINC code: MMs02616949

• Type: Neutral
• Formula: C₃₀H₃₂N₂O₆
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1)CNC(OC(C)(C)C)=O)C(O)=O
• InChI: InChI=1/C30H32N2O6/c1-30(2,3)38-28(35)31-17-20-14-12-19(13-15-20)16-26(27(33)34)32-29(36)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m1/s1

Potential Energy
Epot(MMFF94)=90.1978 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: 0.0680304
• Sterimol/B1: 3.68031
• Sterimol/B2: 4.36196
• Sterimol/B3: 6.20794
• Sterimol/B4: 9.68461
• Sterimol/L: 22.2486

Surface and Volume Properties

• Accessible surface: 885.796
• Positive charged surface: 533.368
• Negative charged surface: 342.101
• Volume: 501
• Hydrophobic surface: 657.888
• Hydrophilic surface: 227.908

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