NCID-ZINC04994381

MMsINC code: MMs02425616

• Type: Neutral
• Formula: C₃₀H₃₇NO₇
• SMILES: O1C(CN(C)C1C(=O)C1(O)CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)c1cc(O)c(O)cc1
• InChI: InChI=1/C30H37NO7/c1-28-10-8-18(32)13-17(28)5-6-19-20-9-11-30(37,29(20,2)14-23(35)25(19)28)26(36)27-31(3)15-24(38-27)16-4-7-21(33)22(34)12-16/h4,7-8,10,12-13,19-20,23-25,27,33-35,37H,5-6,9,11,14-15H2,1-3H3/t19-,20+,23-,24-,25+,27-,28-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=223.925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.626 g/mol
• logS: -4.67354
• SlogP: 3.1014
• Reactive groups: 1

Topological Properties

• Globularity: 0.1413
• Sterimol/B1: 3.17074
• Sterimol/B2: 4.7785
• Sterimol/B3: 5.6412
• Sterimol/B4: 8.56868
• Sterimol/L: 14.496

Surface and Volume Properties

• Accessible surface: 720.922
• Positive charged surface: 504.512
• Negative charged surface: 216.409
• Volume: 489.125
• Hydrophobic surface: 465.965
• Hydrophilic surface: 254.957

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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