PUBCHEM-ZINC06302270

MMsINC code: MMs03667409

• Type: Neutral
• Formula: C₂₇H₃₂N₂O₇
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2ccc(OC)cc2C)=C(O)C1=O)c1ccc(OC)cc1OC
• InChI: InChI=1/C27H32N2O7/c1-17-15-18(33-2)5-7-20(17)25(30)23-24(21-8-6-19(34-3)16-22(21)35-4)29(27(32)26(23)31)10-9-28-11-13-36-14-12-28/h5-8,15-16,24,31H,9-14H2,1-4H3/t24-/m1/s1

Potential Energy
Epot(MMFF94)=149.261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.56 g/mol
• logS: -4.67703
• SlogP: 3.02682
• Reactive groups: 1

Topological Properties

• Globularity: 0.241747
• Sterimol/B1: 3.17161
• Sterimol/B2: 3.60826
• Sterimol/B3: 6.40418
• Sterimol/B4: 9.64566
• Sterimol/L: 16.4917

Surface and Volume Properties

• Accessible surface: 720.539
• Positive charged surface: 558.297
• Negative charged surface: 162.242
• Volume: 468
• Hydrophobic surface: 576.677
• Hydrophilic surface: 143.862

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0