NCID-ZINC05203271

MMsINC code: MMs02448788

• Type: Neutral
• Formula: C₂₇H₃₅NO₉S
• SMILES: S(CC)C1=CC=C2C(=CC1=O)C(NC1OC(CO)C(O)C(O)C1O)CCc1c2c(OC)c(OC)c(OC)c1
• InChI: InChI=1/C27H35NO9S/c1-5-38-20-9-7-14-15(11-17(20)30)16(28-27-24(33)23(32)22(31)19(12-29)37-27)8-6-13-10-18(34-2)25(35-3)26(36-4)21(13)14/h7,9-11,16,19,22-24,27-29,31-33H,5-6,8,12H2,1-4H3/t16-,19-,22+,23+,24-,27-/m0/s1

Potential Energy
Epot(MMFF94)=234.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.641 g/mol
• logS: -4.42568
• SlogP: 0.94617
• Reactive groups: 1

Topological Properties

• Globularity: 0.221685
• Sterimol/B1: 2.20797
• Sterimol/B2: 5.23863
• Sterimol/B3: 5.6583
• Sterimol/B4: 12.73
• Sterimol/L: 18.0789

Surface and Volume Properties

• Accessible surface: 824.025
• Positive charged surface: 641.6
• Negative charged surface: 182.425
• Volume: 497
• Hydrophobic surface: 548.975
• Hydrophilic surface: 275.05

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0