NCID-ZINC05023022

MMsINC code: MMs02429150

• Type: Neutral
• Formula: C₃₂H₃₀ClN₅O₅
• SMILES: Clc1nc(nc2n(cnc12)C1OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)NC=O
• InChI: InChI=1/C32H30ClN5O5/c33-29-26-30(37-32(36-29)35-21-39)38(20-34-26)31-28(42-18-24-14-8-3-9-15-24)27(41-17-23-12-6-2-7-13-23)25(43-31)19-40-16-22-10-4-1-5-11-22/h1-15,20-21,25,27-28,31H,16-19H2,(H,35,36,37,39)/t25-,27+,28-,31+/m0/s1

Potential Energy
Epot(MMFF94)=161.368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.075 g/mol
• logS: -9.01544
• SlogP: 6.2277
• Reactive groups: 0

Topological Properties

• Globularity: 0.127556
• Sterimol/B1: 2.4511
• Sterimol/B2: 4.00564
• Sterimol/B3: 5.58227
• Sterimol/B4: 13.5616
• Sterimol/L: 17.6951

Surface and Volume Properties

• Accessible surface: 939.953
• Positive charged surface: 537.561
• Negative charged surface: 402.391
• Volume: 551.875
• Hydrophobic surface: 770.202
• Hydrophilic surface: 169.751

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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