NCID-ZINC05124976

MMsINC code: MMs02444095

• Type: Neutral
• Formula: C₃₃H₃₂ClN₅O₅
• SMILES: Clc1nc(nc2n(cnc12)C1OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)NC(=O)C
• InChI: InChI=1/C33H32ClN5O5/c1-22(40)36-33-37-30(34)27-31(38-33)39(21-35-27)32-29(43-19-25-15-9-4-10-16-25)28(42-18-24-13-7-3-8-14-24)26(44-32)20-41-17-23-11-5-2-6-12-23/h2-16,21,26,28-29,32H,17-20H2,1H3,(H,36,37,38,40)/t26-,28+,29+,32+/m0/s1

Potential Energy
Epot(MMFF94)=153.704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 614.102 g/mol
• logS: -9.12652
• SlogP: 6.6178
• Reactive groups: 0

Topological Properties

• Globularity: 0.0762716
• Sterimol/B1: 3.55797
• Sterimol/B2: 4.97323
• Sterimol/B3: 5.42461
• Sterimol/B4: 11.9553
• Sterimol/L: 19.7216

Surface and Volume Properties

• Accessible surface: 952.901
• Positive charged surface: 551.612
• Negative charged surface: 401.289
• Volume: 573.125
• Hydrophobic surface: 822.029
• Hydrophilic surface: 130.872

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