PUBCHEM-ZINC04787326

MMsINC code: MMs03171265

• Type: Neutral
• Formula: C₂₅H₃₆O₄
• SMILES: O(C(=O)C)C1(C(=O)C)C2(C(C3C(CC2)C2(C(=CC(=O)CC2)CC3)C)CCC1C)C
• InChI: InChI=1/C25H36O4/c1-15-6-9-22-20-8-7-18-14-19(28)10-12-23(18,4)21(20)11-13-24(22,5)25(15,16(2)26)29-17(3)27/h14-15,20-22H,6-13H2,1-5H3/t15-,20-,21-,22+,23+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=188.035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.559 g/mol
• logS: -6.13784
• SlogP: 5.0453
• Reactive groups: 1

Topological Properties

• Globularity: 0.181973
• Sterimol/B1: 3.63817
• Sterimol/B2: 3.66039
• Sterimol/B3: 4.71727
• Sterimol/B4: 7.06777
• Sterimol/L: 14.6673

Surface and Volume Properties

• Accessible surface: 591.225
• Positive charged surface: 391.758
• Negative charged surface: 199.468
• Volume: 394.875
• Hydrophobic surface: 474.44
• Hydrophilic surface: 116.785

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: 1
• Oprea's lead like rule: 1