ANALYTICONDISCOVERY-ZINC05414192

MMsINC code: MMs00036912

• Type: Neutral
• Formula: C₂₅H₃₀N₄O₈
• SMILES: OC1C(NC(=O)Nc2cc(ccc2)C(=O)C)CC(O)(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C25H30N4O8/c1-13(30)15-3-2-4-16(10-15)27-24(36)29-19-11-25(37,12-20(32)21(19)33)23(35)28-18(22(26)34)9-14-5-7-17(31)8-6-14/h2-8,10,18-21,31-33,37H,9,11-12H2,1H3,(H2,26,34)(H,28,35)(H2,27,29,36)/t18-,19-,20+,21+,25-/m0/s1

Potential Energy
Epot(MMFF94)=128.381 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: 0.0354758
• Sterimol/B1: 2.3174
• Sterimol/B2: 3.9926
• Sterimol/B3: 4.7223
• Sterimol/B4: 8.15004
• Sterimol/L: 20.8142

Surface and Volume Properties

• Accessible surface: 797.479
• Positive charged surface: 499.19
• Negative charged surface: 298.289
• Volume: 460.25
• Hydrophobic surface: 436.939
• Hydrophilic surface: 360.54

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