PUBCHEM-ZINC05457552

MMsINC code: MMs03275370

• Type: Neutral
• Formula: C₂₈H₄₄O₂
• SMILES: OC1C\C(=C\C=C\2/C3CCC(C(\C=C\C(O)(C(C)C)C)C)C3(CCC/2)C)\C(CC1)=C
• InChI: InChI=1/C28H44O2/c1-19(2)28(6,30)17-15-21(4)25-13-14-26-22(8-7-16-27(25,26)5)10-11-23-18-24(29)12-9-20(23)3/h10-11,15,17,19,21,24-26,29-30H,3,7-9,12-14,16,18H2,1-2,4-6H3/b17-15+,22-10-,23-11-/t21-,24+,25-,26+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=184.131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.658 g/mol
• logS: -7.96991
• SlogP: 6.7559
• Reactive groups: 0

Topological Properties

• Globularity: 0.0750486
• Sterimol/B1: 3.55384
• Sterimol/B2: 3.95195
• Sterimol/B3: 4.25613
• Sterimol/B4: 9.21703
• Sterimol/L: 18.4708

Surface and Volume Properties

• Accessible surface: 716.779
• Positive charged surface: 511.651
• Negative charged surface: 205.128
• Volume: 453.625
• Hydrophobic surface: 533.265
• Hydrophilic surface: 183.514

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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