SIAL-ZINC04535748

MMsINC code: MMs03919240

• Type: Neutral
• Formula: C₄₉H₆₄O₂
• SMILES: O(C(=O)CCCCCc1c2c3c4c(cc2)cccc4ccc3cc1)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C49H64O2/c1-32(2)11-9-12-33(3)42-25-26-43-41-24-22-38-31-39(27-29-48(38,4)44(41)28-30-49(42,43)5)51-45(50)16-8-6-7-13-34-17-18-37-20-19-35-14-10-15-36-21-23-40(34)47(37)46(35)36/h10,14-15,17-23,32-33,39,41-44H,6-9,11-13,16,24-31H2,1-5H3/t33-,39+,41+,42-,43+,44+,48+,49-/m0/s1

Potential Energy
Epot(MMFF94)=258.417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 685.049 g/mol
• logS: -19.2897
• SlogP: 13.6401
• Reactive groups: 1

Topological Properties

• Globularity: 0.0287068
• Sterimol/B1: 3.59703
• Sterimol/B2: 4.92256
• Sterimol/B3: 5.72351
• Sterimol/B4: 6.44243
• Sterimol/L: 34.0296

Surface and Volume Properties

• Accessible surface: 1118
• Positive charged surface: 756.128
• Negative charged surface: 329.887
• Volume: 735.625
• Hydrophobic surface: 994.463
• Hydrophilic surface: 123.537

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0