NCID-ZINC05839578

MMsINC code: MMs02505318

• Type: Neutral
• Formula: C₃₂H₄₅NO₃
• SMILES: OC(\C(=C\C(CCc1ccccc1)C)\C)C(\C=C(\C=C\C=C/C=C/C=C(/C(=O)NC(CO)C)\C)/C)C
• InChI: InChI=1/C32H45NO3/c1-24(15-11-8-7-9-12-16-26(3)32(36)33-29(6)23-34)21-27(4)31(35)28(5)22-25(2)19-20-30-17-13-10-14-18-30/h7-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)/b8-7-,12-9+,15-11+,24-21+,26-16+,28-22+/t25-,27-,29-,31-/m0/s1

Potential Energy
Epot(MMFF94)=125.46 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.716 g/mol
• logS: -8.73093
• SlogP: 6.25677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0382535
• Sterimol/B1: 2.2891
• Sterimol/B2: 5.03926
• Sterimol/B3: 7.1269
• Sterimol/B4: 8.48914
• Sterimol/L: 28.6755

Surface and Volume Properties

• Accessible surface: 943.79
• Positive charged surface: 583.162
• Negative charged surface: 360.628
• Volume: 540.125
• Hydrophobic surface: 770.787
• Hydrophilic surface: 173.003

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0