NCID-ZINC06002638

MMsINC code: MMs02514589

• Type: Neutral
• Formula: C₂₈H₃₄N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)CC(NC(OCc1ccccc1)=O)C(=O)NC1(CCCCCC1)C(OC)=O
• InChI: InChI=1/C28H34N2O7/c1-35-26(33)28(16-10-2-3-11-17-28)30-25(32)23(18-24(31)36-19-21-12-6-4-7-13-21)29-27(34)37-20-22-14-8-5-9-15-22/h4-9,12-15,23H,2-3,10-11,16-20H2,1H3,(H,29,34)(H,30,32)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=125.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.587 g/mol
• logS: -6.23292
• SlogP: 4.3299
• Reactive groups: 1

Topological Properties

• Globularity: 0.0993008
• Sterimol/B1: 2.51902
• Sterimol/B2: 2.83129
• Sterimol/B3: 5.70203
• Sterimol/B4: 12.9325
• Sterimol/L: 18.198

Surface and Volume Properties

• Accessible surface: 852.086
• Positive charged surface: 562.11
• Negative charged surface: 289.975
• Volume: 488.5
• Hydrophobic surface: 728.033
• Hydrophilic surface: 124.053

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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