ACROSORGANICS-ZINC04217203

MMsINC code: MMs00016738

• Type: Neutral
• Formula: C₃₀H₂₆N₂O₁₃
• SMILES: O1C2(c3cc(CN(CC(O)=O)CC(O)=O)c(O)cc3Oc3c2cc(CN(CC(O)=O)CC(O)=O)c(O)c3)c2c(cccc2)C1=O
• InChI: InChI=1/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

Potential Energy
Epot(MMFF94)=175.6 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.539 g/mol
• logS: -4.97612
• SlogP: 2.4525
• Reactive groups: 0

Topological Properties

• Globularity: 0.10115
• Sterimol/B1: 2.53713
• Sterimol/B2: 4.79963
• Sterimol/B3: 5.2951
• Sterimol/B4: 9.81746
• Sterimol/L: 21.3422

Surface and Volume Properties

• Accessible surface: 851.486
• Positive charged surface: 510.207
• Negative charged surface: 341.279
• Volume: 520.875
• Hydrophobic surface: 392.129
• Hydrophilic surface: 459.357

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0