PUBCHEM-ZINC05457161

MMsINC code: MMs03275196

• Type: Neutral
• Formula: C₂₈H₄₆O₂
• SMILES: OC1C\C(=C/C=C/2\C3CCC(C(C(O)CC(C(C)C)C)C)C3(CCC\2)C)\C(CC1)=C
• InChI: InChI=1/C28H46O2/c1-18(2)20(4)16-27(30)21(5)25-13-14-26-22(8-7-15-28(25,26)6)10-11-23-17-24(29)12-9-19(23)3/h10-11,18,20-21,24-27,29-30H,3,7-9,12-17H2,1-2,4-6H3/b22-10-,23-11+/t20-,21-,24+,25+,26-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=185.031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.674 g/mol
• logS: -8.37549
• SlogP: 6.8358
• Reactive groups: 0

Topological Properties

• Globularity: 0.0645931
• Sterimol/B1: 3.18189
• Sterimol/B2: 3.50717
• Sterimol/B3: 4.38125
• Sterimol/B4: 9.0777
• Sterimol/L: 19.1175

Surface and Volume Properties

• Accessible surface: 724.358
• Positive charged surface: 511.493
• Negative charged surface: 212.866
• Volume: 456.875
• Hydrophobic surface: 530.75
• Hydrophilic surface: 193.608

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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