NCID-ZINC05440305

MMsINC code: MMs02463226

• Type: Neutral
• Formula: C₃₁H₃₇NO₁₀
• SMILES: O1C(C)C(O)C(NCCCC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H37NO10/c1-5-6-10-32-18-11-21(41-14(2)26(18)34)42-20-13-31(39,15(3)33)12-17-23(20)30(38)25-24(28(17)36)27(35)16-8-7-9-19(40-4)22(16)29(25)37/h7-9,14,18,20-21,26,32,34,36,38-39H,5-6,10-13H2,1-4H3/t14-,18-,20-,21+,26+,31+/m1/s1

Potential Energy
Epot(MMFF94)=174.697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.634 g/mol
• logS: -5.15928
• SlogP: 2.55537
• Reactive groups: 0

Topological Properties

• Globularity: 0.136283
• Sterimol/B1: 2.20691
• Sterimol/B2: 5.49923
• Sterimol/B3: 9.28845
• Sterimol/B4: 11.0283
• Sterimol/L: 21.0608

Surface and Volume Properties

• Accessible surface: 891.487
• Positive charged surface: 634.9
• Negative charged surface: 256.587
• Volume: 535.625
• Hydrophobic surface: 625.788
• Hydrophilic surface: 265.699

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