NCID-ZINC04806156

MMsINC code: MMs02409080

• Type: Neutral
• Formula: C₂₇H₄₀O₅
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(C(CCC(OC)=O)C)C4(C)C(=O)C=C3C2(CC1)C
• InChI: InChI=1/C27H40O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h15-16,18-22H,6-14H2,1-5H3/t16-,18-,19-,20+,21-,22+,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=156.148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.612 g/mol
• logS: -6.479
• SlogP: 5.2654
• Reactive groups: 1

Topological Properties

• Globularity: 0.0968012
• Sterimol/B1: 2.56721
• Sterimol/B2: 5.10221
• Sterimol/B3: 6.0156
• Sterimol/B4: 6.09339
• Sterimol/L: 20.5771

Surface and Volume Properties

• Accessible surface: 714.072
• Positive charged surface: 514.633
• Negative charged surface: 199.44
• Volume: 444.25
• Hydrophobic surface: 563.015
• Hydrophilic surface: 151.057

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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: 1