NCID-ZINC05431540

MMsINC code: MMs02461075

• Type: Neutral
• Formula: C₃₄H₃₅NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CCc1ccccc1
• InChI: InChI=1/C34H35NO10/c1-16-29(37)20(35)13-24(44-16)45-22-15-34(42,23(36)12-11-17-7-4-3-5-8-17)14-19-26(22)33(41)28-27(31(19)39)30(38)18-9-6-10-21(43-2)25(18)32(28)40/h3-10,16,20,22,24,29,37,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22+,24+,29-,34+/m1/s1

Potential Energy
Epot(MMFF94)=184.953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 617.651 g/mol
• logS: -5.74343
• SlogP: 2.73724
• Reactive groups: 1

Topological Properties

• Globularity: 0.132337
• Sterimol/B1: 3.93984
• Sterimol/B2: 5.39456
• Sterimol/B3: 5.89374
• Sterimol/B4: 9.49499
• Sterimol/L: 20.2956

Surface and Volume Properties

• Accessible surface: 881.256
• Positive charged surface: 591.887
• Negative charged surface: 289.369
• Volume: 558
• Hydrophobic surface: 603.303
• Hydrophilic surface: 277.953

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