PUBCHEM-ZINC05764459

MMsINC code: MMs03377969

• Type: Neutral
• Formula: C₂₈H₄₀O₃
• SMILES: O(C(=O)CC1CCCCCCC1)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C28H40O3/c1-28-16-15-23-22-12-10-21(29)18-20(22)9-11-24(23)25(28)13-14-26(28)31-27(30)17-19-7-5-3-2-4-6-8-19/h10,12,18-19,23-26,29H,2-9,11,13-17H2,1H3/t23-,24-,25+,26+,28+/m1/s1

Potential Energy
Epot(MMFF94)=171.308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.625 g/mol
• logS: -8.54273
• SlogP: 6.91067
• Reactive groups: 1

Topological Properties

• Globularity: 0.0491869
• Sterimol/B1: 2.40404
• Sterimol/B2: 4.50983
• Sterimol/B3: 5.31864
• Sterimol/B4: 5.71245
• Sterimol/L: 21.4168

Surface and Volume Properties

• Accessible surface: 712.23
• Positive charged surface: 522.031
• Negative charged surface: 190.199
• Volume: 437.375
• Hydrophobic surface: 629.586
• Hydrophilic surface: 82.644

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0