NCID-ZINC05808368

MMsINC code: MMs02498419

• Type: Neutral
• Formula: C₃₁H₃₇NO₁₂
• SMILES: O1C(C)C(O)C(N2CCOCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)CO
• InChI: InChI=1/C31H37NO12/c1-14-26(35)17(32-6-8-42-9-7-32)10-21(43-14)44-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19-21,26,33-35,37,39-40H,6-13H2,1-2H3/t14-,17-,19-,20-,21+,26+,31-/m1/s1

Potential Energy
Epot(MMFF94)=221.42 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 615.632 g/mol
• logS: -3.79372
• SlogP: 0.26207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0946534
• Sterimol/B1: 2.33556
• Sterimol/B2: 3.67662
• Sterimol/B3: 7.51423
• Sterimol/B4: 12.4487
• Sterimol/L: 20.1287

Surface and Volume Properties

• Accessible surface: 849.999
• Positive charged surface: 651.861
• Negative charged surface: 198.139
• Volume: 540.75
• Hydrophobic surface: 571.719
• Hydrophilic surface: 278.28

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0