NCID-ZINC05460883

MMsINC code: MMs02463820

• Type: Neutral
• Formula: C₂₉H₃₅NO₅
• SMILES: O(C)C1CC2\C=C(\C=C/C=C/C(=O)NC(C\C=C\CCC(O)CC(=O)C2=C1O)c1ccccc1)/C
• InChI: InChI=1/C29H35NO5/c1-20-11-9-10-16-27(33)30-24(21-12-5-3-6-13-21)15-8-4-7-14-23(31)19-25(32)28-22(17-20)18-26(35-2)29(28)34/h3-6,8-13,16-17,22-24,26,31,34H,7,14-15,18-19H2,1-2H3,(H,30,33)/b8-4+,11-9+,16-10+,20-17-/t22-,23+,24+,26-/m0/s1

Potential Energy
Epot(MMFF94)=73.1977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.601 g/mol
• logS: -4.44909
• SlogP: 4.9053
• Reactive groups: 1

Topological Properties

• Globularity: 0.269028
• Sterimol/B1: 2.08176
• Sterimol/B2: 2.43412
• Sterimol/B3: 8.07873
• Sterimol/B4: 9.87663
• Sterimol/L: 16.7476

Surface and Volume Properties

• Accessible surface: 727.487
• Positive charged surface: 468.862
• Negative charged surface: 258.625
• Volume: 489.875
• Hydrophobic surface: 612.6
• Hydrophilic surface: 114.887

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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