ANALYTICONDISCOVERY-ZINC04151693

MMsINC code: MMs00029463

• Type: Neutral
• Formula: C₂₅H₃₀N₄O₈
• SMILES: OC1C(NC(=O)Nc2ccc(cc2)C(=O)C)CC(O)(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C25H30N4O8/c1-13(30)15-4-6-16(7-5-15)27-24(36)29-19-11-25(37,12-20(32)21(19)33)23(35)28-18(22(26)34)10-14-2-8-17(31)9-3-14/h2-9,18-21,31-33,37H,10-12H2,1H3,(H2,26,34)(H,28,35)(H2,27,29,36)/t18-,19-,20+,21+,25-/m0/s1

Potential Energy
Epot(MMFF94)=130.749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.535 g/mol
• logS: -3.60377
• SlogP: -0.45563
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474577
• Sterimol/B1: 1.98096
• Sterimol/B2: 5.57659
• Sterimol/B3: 6.32151
• Sterimol/B4: 6.65877
• Sterimol/L: 22.2179

Surface and Volume Properties

• Accessible surface: 796.202
• Positive charged surface: 506.658
• Negative charged surface: 289.544
• Volume: 458.875
• Hydrophobic surface: 434.244
• Hydrophilic surface: 361.958

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0