NCID-ZINC06005349

MMsINC code: MMs02515821

• Type: Neutral
• Formula: C₂₈H₃₄N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(OC)=O)C1CCCCC1
• InChI: InChI=1/C28H34N2O7/c1-35-27(33)25(22-15-9-4-10-16-22)30-26(32)23(17-24(31)36-18-20-11-5-2-6-12-20)29-28(34)37-19-21-13-7-3-8-14-21/h2-3,5-8,11-14,22-23,25H,4,9-10,15-19H2,1H3,(H,29,34)(H,30,32)/t23-,25+/m0/s1

Potential Energy
Epot(MMFF94)=86.774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.587 g/mol
• logS: -6.42093
• SlogP: 4.1858
• Reactive groups: 1

Topological Properties

• Globularity: 0.0684414
• Sterimol/B1: 2.28291
• Sterimol/B2: 2.49495
• Sterimol/B3: 5.46072
• Sterimol/B4: 15.7268
• Sterimol/L: 19.3578

Surface and Volume Properties

• Accessible surface: 897.223
• Positive charged surface: 593.326
• Negative charged surface: 303.897
• Volume: 494.25
• Hydrophobic surface: 754.341
• Hydrophilic surface: 142.882

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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