LOPAC-ZINC04475285

MMsINC code: MMs02126361

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₇
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(C3)c(N(C)C)ccc1O)C(C(C)C)C(=O)C(C(=O)N)C2=O
• InChI: InChI=1/C24H28N2O7/c1-9(2)15-12-8-10-7-11-13(26(3)4)5-6-14(27)17(11)20(29)16(10)21(30)24(12,33)22(31)18(19(15)28)23(25)32/h5-6,9-10,12,15-16,18,27,33H,7-8H2,1-4H3,(H2,25,32)/t10-,12-,15-,16-,18+,24-/m0/s1

Potential Energy
Epot(MMFF94)=167.337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.495 g/mol
• logS: -3.78839
• SlogP: 0.27497
• Reactive groups: 0

Topological Properties

• Globularity: 0.1948
• Sterimol/B1: 2.08179
• Sterimol/B2: 4.26375
• Sterimol/B3: 6.10657
• Sterimol/B4: 8.85257
• Sterimol/L: 15.7006

Surface and Volume Properties

• Accessible surface: 653.806
• Positive charged surface: 461.245
• Negative charged surface: 192.561
• Volume: 407.25
• Hydrophobic surface: 372.881
• Hydrophilic surface: 280.925

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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