IBS-ZINC02116210

MMsINC code: MMs01788811

• Type: Neutral
• Formula: C₂₃H₃₂O₄
• SMILES: O(C(=O)C)C1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3/t17-,18-,19-,20+,21+,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=123.255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.505 g/mol
• logS: -4.66211
• SlogP: 4.2651
• Reactive groups: 1

Topological Properties

• Globularity: 0.244809
• Sterimol/B1: 3.06736
• Sterimol/B2: 4.85071
• Sterimol/B3: 5.24113
• Sterimol/B4: 7.06807
• Sterimol/L: 13.1036

Surface and Volume Properties

• Accessible surface: 565.299
• Positive charged surface: 356.682
• Negative charged surface: 208.617
• Volume: 368.875
• Hydrophobic surface: 441.944
• Hydrophilic surface: 123.355

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