ANALYTICONDISCOVERY-ZINC05414176

MMsINC code: MMs00036910

• Type: Neutral
• Formula: C₂₅H₃₀N₄O₇
• SMILES: OC1C(NC(=O)Nc2cc(ccc2)C(=O)C)CC(O)(CC1O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C25H30N4O7/c1-14(30)16-8-5-9-17(11-16)27-24(35)29-19-12-25(36,13-20(31)21(19)32)23(34)28-18(22(26)33)10-15-6-3-2-4-7-15/h2-9,11,18-21,31-32,36H,10,12-13H2,1H3,(H2,26,33)(H,28,34)(H2,27,29,35)/t18-,19+,20-,21-,25+/m1/s1

Potential Energy
Epot(MMFF94)=124.11 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.536 g/mol
• logS: -3.96572
• SlogP: -0.16123
• Reactive groups: 0

Topological Properties

• Globularity: 0.0699345
• Sterimol/B1: 2.55281
• Sterimol/B2: 5.94357
• Sterimol/B3: 6.07438
• Sterimol/B4: 6.57025
• Sterimol/L: 20.4549

Surface and Volume Properties

• Accessible surface: 788.98
• Positive charged surface: 493.537
• Negative charged surface: 295.443
• Volume: 453.875
• Hydrophobic surface: 486.912
• Hydrophilic surface: 302.068

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 2
• Oprea's lead like rule: 0