NCID-ZINC05706748

MMsINC code: MMs02487481

• Type: Neutral
• Formula: C₃₀H₃₀N₄O₆
• SMILES: O(Cc1ccccc1)C(=O)CNC(=O)CNC(=O)C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C30H30N4O6/c35-27(32-18-28(36)39-19-21-9-3-1-4-10-21)17-33-29(37)26(15-23-16-31-25-14-8-7-13-24(23)25)34-30(38)40-20-22-11-5-2-6-12-22/h1-14,16,26,31H,15,17-20H2,(H,32,35)(H,33,37)(H,34,38)/t26-/m0/s1

Potential Energy
Epot(MMFF94)=110.468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.592 g/mol
• logS: -6.24831
• SlogP: 3.51397
• Reactive groups: 1

Topological Properties

• Globularity: 0.0222906
• Sterimol/B1: 3.35978
• Sterimol/B2: 4.2293
• Sterimol/B3: 5.12898
• Sterimol/B4: 6.73619
• Sterimol/L: 27.1968

Surface and Volume Properties

• Accessible surface: 889.302
• Positive charged surface: 542.573
• Negative charged surface: 343.939
• Volume: 514.125
• Hydrophobic surface: 655.687
• Hydrophilic surface: 233.615

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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