NCID-ZINC05884015

MMsINC code: MMs02509588

• Type: Neutral
• Formula: C₃₁H₃₀N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C31H30N4O5/c1-39-30(37)28(16-22-18-33-26-14-8-6-12-24(22)26)34-29(36)27(15-21-17-32-25-13-7-5-11-23(21)25)35-31(38)40-19-20-9-3-2-4-10-20/h2-14,17-18,27-28,32-33H,15-16,19H2,1H3,(H,34,36)(H,35,38)/t27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=109.801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.604 g/mol
• logS: -6.42711
• SlogP: 4.65354
• Reactive groups: 0

Topological Properties

• Globularity: 0.151876
• Sterimol/B1: 2.01997
• Sterimol/B2: 4.13998
• Sterimol/B3: 6.92015
• Sterimol/B4: 10.6457
• Sterimol/L: 18.2957

Surface and Volume Properties

• Accessible surface: 833.728
• Positive charged surface: 518.613
• Negative charged surface: 307.955
• Volume: 511.875
• Hydrophobic surface: 651.969
• Hydrophilic surface: 181.759

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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