NCID-ZINC05440608

MMsINC code: MMs02463312

• Type: Neutral
• Formula: C₃₀H₄₀O₅
• SMILES: OC1CC2(C(CC1(C(OC)=O)C)C1(CCC3(C(=CC=C4C3=CC(=O)C(=O)C4C)C1(CC2)C)C)C)C
• InChI: InChI=1/C30H40O5/c1-17-18-8-9-21-27(3,19(18)14-20(31)24(17)33)11-13-30(6)22-15-28(4,25(34)35-7)23(32)16-26(22,2)10-12-29(21,30)5/h8-9,14,17,22-23,32H,10-13,15-16H2,1-7H3/t17-,22-,23+,26-,27+,28+,29+,30+/m0/s1

Potential Energy
Epot(MMFF94)=216.238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.645 g/mol
• logS: -8.31229
• SlogP: 5.1301
• Reactive groups: 1

Topological Properties

• Globularity: 0.177217
• Sterimol/B1: 2.7966
• Sterimol/B2: 3.99668
• Sterimol/B3: 6.20919
• Sterimol/B4: 6.7723
• Sterimol/L: 17.8495

Surface and Volume Properties

• Accessible surface: 671.833
• Positive charged surface: 443.143
• Negative charged surface: 228.69
• Volume: 470.25
• Hydrophobic surface: 443.98
• Hydrophilic surface: 227.853

Pharmacophoric Properties

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