IBS-ZINC02094170

MMsINC code: MMs01783056

• Type: Neutral
• Formula: C₃₂H₂₈N₂O₆
• SMILES: O1c2cc(OC(=O)C(NC(OCc3ccccc3)=O)Cc3c4c([nH]c3)cccc4)ccc2C2=C(CCCC2)C1=O
• InChI: InChI=1/C32H28N2O6/c35-30-26-12-5-4-11-24(26)25-15-14-22(17-29(25)40-30)39-31(36)28(16-21-18-33-27-13-7-6-10-23(21)27)34-32(37)38-19-20-8-2-1-3-9-20/h1-3,6-10,13-15,17-18,28,33H,4-5,11-12,16,19H2,(H,34,37)/t28-/m0/s1

Potential Energy
Epot(MMFF94)=123.638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.584 g/mol
• logS: -8.52947
• SlogP: 6.12397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492056
• Sterimol/B1: 2.65785
• Sterimol/B2: 3.7075
• Sterimol/B3: 4.71732
• Sterimol/B4: 10.2738
• Sterimol/L: 21.2708

Surface and Volume Properties

• Accessible surface: 806.981
• Positive charged surface: 491.26
• Negative charged surface: 312.855
• Volume: 497.375
• Hydrophobic surface: 633.957
• Hydrophilic surface: 173.024

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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