CHEMBLOCK-ZINC04381089

MMsINC code: MMs00549760

• 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)=169.377 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: 0.186675
• Sterimol/B1: 2.50114
• Sterimol/B2: 4.77243
• Sterimol/B3: 5.79126
• Sterimol/B4: 6.13223
• Sterimol/L: 15.2006

Surface and Volume Properties

• Accessible surface: 591.005
• Positive charged surface: 396.651
• Negative charged surface: 194.355
• Volume: 400
• Hydrophobic surface: 469.96
• Hydrophilic surface: 121.045

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