NCID-ZINC05439641

MMsINC code: MMs02462963

• Type: Neutral
• Formula: C₃₁H₃₇NO₁₁
• SMILES: O1C(C)C(O)C(N(CC)CC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C31H37NO11/c1-5-32(6-2)17-10-21(42-14(3)26(17)35)43-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-8-7-9-18(41-4)22(15)29(25)38/h7-9,14,17,19,21,26,33,35,37,39-40H,5-6,10-13H2,1-4H3/t14-,17-,19+,21-,26+,31+/m1/s1

Potential Energy
Epot(MMFF94)=226.579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.633 g/mol
• logS: -4.69055
• SlogP: 1.47987
• Reactive groups: 1

Topological Properties

• Globularity: 0.146037
• Sterimol/B1: 2.15727
• Sterimol/B2: 3.5985
• Sterimol/B3: 5.90249
• Sterimol/B4: 12.8863
• Sterimol/L: 17.4002

Surface and Volume Properties

• Accessible surface: 838.975
• Positive charged surface: 615.229
• Negative charged surface: 223.746
• Volume: 535.375
• Hydrophobic surface: 524.153
• Hydrophilic surface: 314.822

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0