MICROSOURCE-ZINC03983917

MMsINC code: MMs02189600

• Type: Neutral
• Formula: C₂₄H₃₈O₄
• SMILES: OC1CC2C(C3C(C4CCC(C(CCC(O)=O)C)C4(CC3)C)CC2=O)(CC1)C
• InChI: InChI=1/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18-,19+,20+,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=197.34 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.564 g/mol
• logS: -6.47149
• SlogP: 4.6861
• Reactive groups: 0

Topological Properties

• Globularity: 0.128559
• Sterimol/B1: 2.91834
• Sterimol/B2: 4.06064
• Sterimol/B3: 4.06186
• Sterimol/B4: 7.41814
• Sterimol/L: 14.979

Surface and Volume Properties

• Accessible surface: 592.351
• Positive charged surface: 427.767
• Negative charged surface: 164.584
• Volume: 387.25
• Hydrophobic surface: 395.607
• Hydrophilic surface: 196.744

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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