PUBCHEM-ZINC05750945

MMsINC code: MMs03370474

• Type: Neutral
• Formula: C₂₅H₃₄O₃
• SMILES: O(C(=O)C1CCCCC1)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C25H34O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h8,10,15-16,20-23,26H,2-7,9,11-14H2,1H3/t20-,21+,22+,23+,25-/m1/s1

Potential Energy
Epot(MMFF94)=217.495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.544 g/mol
• logS: -6.68362
• SlogP: 5.74037
• Reactive groups: 0

Topological Properties

• Globularity: 0.246716
• Sterimol/B1: 2.85176
• Sterimol/B2: 3.09007
• Sterimol/B3: 5.07783
• Sterimol/B4: 10.0329
• Sterimol/L: 13.5329

Surface and Volume Properties

• Accessible surface: 593.693
• Positive charged surface: 438.239
• Negative charged surface: 155.453
• Volume: 384.875
• Hydrophobic surface: 502.269
• Hydrophilic surface: 91.424

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0