ACROSORGANICS-ZINC04283953

MMsINC code: MMs00017957

• Type: Neutral
• Formula: C₃₇H₄₀N₂O₇
• SMILES: O(C)c1cc(OC)ccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)c1ccc(OCC(=O)NCCOCCC)cc1
• InChI: InChI=1/C37H40N2O7/c1-4-20-44-21-19-38-35(40)24-45-26-15-13-25(14-16-26)36(32-18-17-27(42-2)22-34(32)43-3)39-37(41)46-23-33-30-11-7-5-9-28(30)29-10-6-8-12-31(29)33/h5-18,22,33,36H,4,19-21,23-24H2,1-3H3,(H,38,40)(H,39,41)/t36-/m0/s1

Potential Energy
Epot(MMFF94)=147.524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 624.734 g/mol
• logS: -8.62377
• SlogP: 6.349
• Reactive groups: 0

Topological Properties

• Globularity: 0.130656
• Sterimol/B1: 2.55663
• Sterimol/B2: 4.44378
• Sterimol/B3: 7.897
• Sterimol/B4: 11.2369
• Sterimol/L: 25.8182

Surface and Volume Properties

• Accessible surface: 1063.13
• Positive charged surface: 735.255
• Negative charged surface: 317.881
• Volume: 611.25
• Hydrophobic surface: 930.351
• Hydrophilic surface: 132.779

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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