NCID-ZINC05439503

MMsINC code: MMs02462882

• Type: Neutral
• Formula: C₃₂H₄₄O₇
• SMILES: O1C=C(C=CC1=O)C1C2(C3(OC3C1OC(=O)CCCCC)C1C(CC2)C2(C(CC(OC(=O)C)CC2)CC1)C)C
• InChI: InChI=1/C32H44O7/c1-5-6-7-8-26(35)38-28-27(20-9-12-25(34)36-18-20)31(4)16-14-23-24(32(31)29(28)39-32)11-10-21-17-22(37-19(2)33)13-15-30(21,23)3/h9,12,18,21-24,27-29H,5-8,10-11,13-17H2,1-4H3/t21-,22-,23+,24-,27-,28-,29+,30-,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=196.766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.697 g/mol
• logS: -7.92893
• SlogP: 5.8072
• Reactive groups: 1

Topological Properties

• Globularity: 0.0816858
• Sterimol/B1: 3.10438
• Sterimol/B2: 3.6711
• Sterimol/B3: 5.12795
• Sterimol/B4: 12.828
• Sterimol/L: 22.1151

Surface and Volume Properties

• Accessible surface: 837.645
• Positive charged surface: 562.201
• Negative charged surface: 275.444
• Volume: 522.625
• Hydrophobic surface: 649.527
• Hydrophilic surface: 188.118

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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