NCID-ZINC05052405

MMsINC code: MMs02433902

• Type: Neutral
• Formula: C₃₁H₃₅NO₁₁
• SMILES: O1C(C)C(O)C(NC(=O)CCC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H35NO11/c1-5-7-20(34)32-17-10-21(42-13(2)26(17)35)43-19-12-31(40,14(3)33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-8-6-9-18(41-4)22(15)29(25)38/h6,8-9,13,17,19,21,26,35,37,39-40H,5,7,10-12H2,1-4H3,(H,32,34)/t13-,17-,19-,21+,26+,31+/m1/s1

Potential Energy
Epot(MMFF94)=175.979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 597.617 g/mol
• logS: -5.24506
• SlogP: 2.08197
• Reactive groups: 0

Topological Properties

• Globularity: 0.136171
• Sterimol/B1: 2.22327
• Sterimol/B2: 5.44971
• Sterimol/B3: 9.24768
• Sterimol/B4: 11.2896
• Sterimol/L: 20.977

Surface and Volume Properties

• Accessible surface: 895.705
• Positive charged surface: 621.056
• Negative charged surface: 274.649
• Volume: 530.75
• Hydrophobic surface: 605.471
• Hydrophilic surface: 290.234

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• 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