MICROSOURCE-ZINC03978365

MMsINC code: MMs02189021

• Type: Neutral
• Formula: C₂₃H₃₂O₄
• SMILES: O(C(=O)C)C1CC2CCC3C4CC=C(C(=O)C)C4(C)C(=O)CC3C2(CC1)C
• InChI: InChI=1/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h7,15-17,19-20H,5-6,8-12H2,1-4H3/t15-,16-,17+,19+,20-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=115.638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.505 g/mol
• logS: -4.98196
• SlogP: 4.2651
• Reactive groups: 1

Topological Properties

• Globularity: 0.0843014
• Sterimol/B1: 3.34504
• Sterimol/B2: 3.47095
• Sterimol/B3: 4.37144
• Sterimol/B4: 5.46125
• Sterimol/L: 18.6471

Surface and Volume Properties

• Accessible surface: 593.991
• Positive charged surface: 394.281
• Negative charged surface: 199.71
• Volume: 369.875
• Hydrophobic surface: 462.614
• Hydrophilic surface: 131.377

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1