PUBCHEM-ZINC05581787

MMsINC code: MMs03313564

• Type: Neutral
• Formula: C₃₀H₃₄N₄O₆
• SMILES: O(C(=O)C(NC(=O)C)Cc1c2c(n(c1)C(n1cc(c3c1cccc3)CC(NC(=O)C)C(OC)=O)C)cccc2)C
• InChI: InChI=1/C30H34N4O6/c1-18(35)31-25(29(37)39-4)14-21-16-33(27-12-8-6-10-23(21)27)20(3)34-17-22(24-11-7-9-13-28(24)34)15-26(30(38)40-5)32-19(2)36/h6-13,16-17,20,25-26H,14-15H2,1-5H3,(H,31,35)(H,32,36)/t20-,25-,26+

Potential Energy
Epot(MMFF94)=112.998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.624 g/mol
• logS: -5.00124
• SlogP: 3.19864
• Reactive groups: 0

Topological Properties

• Globularity: 0.121342
• Sterimol/B1: 2.05663
• Sterimol/B2: 4.56595
• Sterimol/B3: 7.40349
• Sterimol/B4: 9.87598
• Sterimol/L: 18.8666

Surface and Volume Properties

• Accessible surface: 847.068
• Positive charged surface: 546.888
• Negative charged surface: 295.404
• Volume: 527.375
• Hydrophobic surface: 687.063
• Hydrophilic surface: 160.005

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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