NCID-ZINC04522422

MMsINC code: MMs02389136

• Type: Neutral
• Formula: C₃₀H₃₅N₃O₆
• SMILES: O(C)C1C(C2C(CC1OC(=O)c1cc(N)ccc1)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O
• InChI: InChI=1/C30H35N3O6/c1-36-19-7-8-20-21-9-10-33-15-17-12-25(39-29(34)16-5-4-6-18(31)11-16)28(37-2)26(30(35)38-3)22(17)14-24(33)27(21)32-23(20)13-19/h4-8,11,13,17,22,24-26,28,32H,9-10,12,14-15,31H2,1-3H3/t17-,22+,24-,25-,26+,28+/m1/s1

Potential Energy
Epot(MMFF94)=618.388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.625 g/mol
• logS: -4.99152
• SlogP: 3.82297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0872249
• Sterimol/B1: 4.18535
• Sterimol/B2: 4.47002
• Sterimol/B3: 6.43869
• Sterimol/B4: 8.01954
• Sterimol/L: 19.5665

Surface and Volume Properties

• Accessible surface: 766.73
• Positive charged surface: 581.978
• Negative charged surface: 179.907
• Volume: 490.375
• Hydrophobic surface: 642.223
• Hydrophilic surface: 124.507

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0