PUBCHEM-ZINC06632011

MMsINC code: MMs03830394

• Type: Neutral
• Formula: C₂₈H₃₄N₄O₆
• SMILES: O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C28H34N4O6/c1-3-18(2)24(27(36)30-21(25(29)34)16-19-10-6-4-7-11-19)31-26(35)22-14-15-23(33)32(22)28(37)38-17-20-12-8-5-9-13-20/h4-13,18,21-22,24H,3,14-17H2,1-2H3,(H2,29,34)(H,30,36)(H,31,35)/t18-,21+,22+,24-/m1/s1

Potential Energy
Epot(MMFF94)=121.459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.602 g/mol
• logS: -5.82072
• SlogP: 2.32427
• Reactive groups: 0

Topological Properties

• Globularity: 0.0773598
• Sterimol/B1: 3.23401
• Sterimol/B2: 4.5465
• Sterimol/B3: 5.43713
• Sterimol/B4: 7.96083
• Sterimol/L: 21.8027

Surface and Volume Properties

• Accessible surface: 818.417
• Positive charged surface: 512.716
• Negative charged surface: 305.701
• Volume: 495.625
• Hydrophobic surface: 591.05
• Hydrophilic surface: 227.367

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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