CHEMBLOCK-ZINC04381086

MMsINC code: MMs00549757

• Type: Neutral
• Formula: C₂₅H₃₈O₃
• SMILES: O(C(=O)C)C1CCCC2=CCC3C4CC(C)C(C(=O)C)(C)C4(CCC3C12C)C
• InChI: InChI=1/C25H38O3/c1-15-14-21-19-11-10-18-8-7-9-22(28-17(3)27)24(18,5)20(19)12-13-23(21,4)25(15,6)16(2)26/h10,15,19-22H,7-9,11-14H2,1-6H3/t15-,19-,20-,21-,22+,23+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=176.256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.576 g/mol
• logS: -5.87642
• SlogP: 5.7222
• Reactive groups: 0

Topological Properties

• Globularity: 0.234
• Sterimol/B1: 2.0402
• Sterimol/B2: 2.91139
• Sterimol/B3: 6.77603
• Sterimol/B4: 7.6472
• Sterimol/L: 14.3097

Surface and Volume Properties

• Accessible surface: 583.259
• Positive charged surface: 390.86
• Negative charged surface: 192.399
• Volume: 397
• Hydrophobic surface: 460.83
• Hydrophilic surface: 122.429

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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