PUBCHEM-ZINC06302388

MMsINC code: MMs03667703

• Type: Neutral
• Formula: C₂₈H₃₄N₂O₇
• SMILES: O1CCN(CC1)CCCN1C(C(C(=O)c2cc(C)c(OC)cc2)=C(O)C1=O)c1ccc(OC)cc1OC
• InChI: InChI=1/C28H34N2O7/c1-18-16-19(6-9-22(18)35-3)26(31)24-25(21-8-7-20(34-2)17-23(21)36-4)30(28(33)27(24)32)11-5-10-29-12-14-37-15-13-29/h6-9,16-17,25,32H,5,10-15H2,1-4H3/t25-/m0/s1

Potential Energy
Epot(MMFF94)=138.221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.587 g/mol
• logS: -4.56535
• SlogP: 3.41692
• Reactive groups: 1

Topological Properties

• Globularity: 0.179867
• Sterimol/B1: 4.58027
• Sterimol/B2: 5.02668
• Sterimol/B3: 6.47842
• Sterimol/B4: 11.6612
• Sterimol/L: 17.5623

Surface and Volume Properties

• Accessible surface: 809.903
• Positive charged surface: 633.954
• Negative charged surface: 175.949
• Volume: 488.625
• Hydrophobic surface: 676.202
• Hydrophilic surface: 133.701

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: 1
• Oprea's lead like rule: 0