NCID-ZINC05063187

MMsINC code: MMs02434942

• Type: Neutral
• Formula: C₂₄H₃₂N₂O₅
• SMILES: O(C)C1C(C2C(CC1OC)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O
• InChI: InChI=1/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/t13-,17-,19+,20+,21-,23+/m1/s1

Potential Energy
Epot(MMFF94)=125.978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.529 g/mol
• logS: -3.23721
• SlogP: 3.03017
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795163
• Sterimol/B1: 3.98514
• Sterimol/B2: 4.58824
• Sterimol/B3: 4.61158
• Sterimol/B4: 7.08522
• Sterimol/L: 18.9249

Surface and Volume Properties

• Accessible surface: 693.25
• Positive charged surface: 586.994
• Negative charged surface: 100.003
• Volume: 413.5
• Hydrophobic surface: 645.783
• Hydrophilic surface: 47.467

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 0
• Oprea's lead like rule: 1