NCID-ZINC04900228

MMsINC code: MMs02414793

• Type: Ionized
• Formula: C₃₀H₄₁O₈-
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)COC(=O)C(C(CC)C(=O)[O-])CC
• InChI: InChI=1/C30H42O8/c1-6-18(26(34)35)19(7-2)27(36)38-15-24(33)30(37)11-9-21-20-12-16(3)22-13-17(31)8-10-28(22,4)25(20)23(32)14-29(21,30)5/h8,10,13,16,18-21,23,25,32,37H,6-7,9,11-12,14-15H2,1-5H3,(H,34,35)/p-1/t16-,18+,19-,20-,21-,23-,25+,28-,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=113.345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.65 g/mol
• logS: -5.93694
• SlogP: 2.1568
• Reactive groups: 1

Topological Properties

• Globularity: 0.0555738
• Sterimol/B1: 2.47231
• Sterimol/B2: 2.86273
• Sterimol/B3: 4.87007
• Sterimol/B4: 8.64332
• Sterimol/L: 20.7348

Surface and Volume Properties

• Accessible surface: 782.927
• Positive charged surface: 493.811
• Negative charged surface: 289.116
• Volume: 512.5
• Hydrophobic surface: 506.058
• Hydrophilic surface: 276.869

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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