NCID-ZINC05028486

MMsINC code: MMs02429662

• Type: Neutral
• Formula: C₃₀H₃₀N₄O₁₀
• SMILES: O(C(=O)CNC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)CC(OC)=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C30H30N4O10/c1-42-26(35)17-25(28(37)31-18-27(36)44-23-14-12-22(13-15-23)34(40)41)32-29(38)24(16-20-8-4-2-5-9-20)33-30(39)43-19-21-10-6-3-7-11-21/h2-15,24-25H,16-19H2,1H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=142.943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.588 g/mol
• logS: -7.00316
• SlogP: 2.46837
• Reactive groups: 1

Topological Properties

• Globularity: 0.0421189
• Sterimol/B1: 2.01524
• Sterimol/B2: 2.39347
• Sterimol/B3: 6.80982
• Sterimol/B4: 11.1788
• Sterimol/L: 26.2519

Surface and Volume Properties

• Accessible surface: 951.989
• Positive charged surface: 546.714
• Negative charged surface: 405.275
• Volume: 542
• Hydrophobic surface: 695.07
• Hydrophilic surface: 256.919

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0