NCID-ZINC05179596

MMsINC code: MMs02446005

• Type: Neutral
• Formula: C₂₉H₃₅NO₅
• SMILES: O1C23C(C(C)C(=C)C(O)C2\C=C\CC(CCC(=O)C\C=C/C1=O)C)C(NC3=O)Cc1ccccc1
• InChI: InChI=1/C29H35NO5/c1-18-9-7-13-23-27(33)20(3)19(2)26-24(17-21-10-5-4-6-11-21)30-28(34)29(23,26)35-25(32)14-8-12-22(31)16-15-18/h4-8,10-11,13-14,18-19,23-24,26-27,33H,3,9,12,15-17H2,1-2H3,(H,30,34)/b13-7+,14-8-/t18-,19+,23+,24+,26-,27-,29+/m1/s1

Potential Energy
Epot(MMFF94)=180.672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.601 g/mol
• logS: -5.51481
• SlogP: 3.70027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0985638
• Sterimol/B1: 2.77329
• Sterimol/B2: 5.29582
• Sterimol/B3: 6.08798
• Sterimol/B4: 7.16425
• Sterimol/L: 16.2632

Surface and Volume Properties

• Accessible surface: 697.8
• Positive charged surface: 440.386
• Negative charged surface: 257.413
• Volume: 466.75
• Hydrophobic surface: 515.884
• Hydrophilic surface: 181.916

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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