NCID-ZINC04964096

MMsINC code: MMs02420757

• Type: Neutral
• Formula: C₂₉H₃₇NO₅
• SMILES: O1C23C(C(C)C(=C)C(O)C2\C=C\CC(CCCC(O)\C=C\C1=O)C)C(NC3=O)Cc1ccccc1
• InChI: InChI=1/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19+,22-,23+,24+,26-,27-,29+/m1/s1

Potential Energy
Epot(MMFF94)=168.89 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.617 g/mol
• logS: -5.93407
• SlogP: 3.49207
• Reactive groups: 0

Topological Properties

• Globularity: 0.110323
• Sterimol/B1: 2.3986
• Sterimol/B2: 5.92607
• Sterimol/B3: 6.17568
• Sterimol/B4: 7.311
• Sterimol/L: 15.8426

Surface and Volume Properties

• Accessible surface: 702.881
• Positive charged surface: 431.442
• Negative charged surface: 271.439
• Volume: 472.375
• Hydrophobic surface: 482.564
• Hydrophilic surface: 220.317

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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