PUBCHEM-ZINC05134462

MMsINC code: MMs03209431

• Type: Neutral
• Formula: C₂₀H₂₆O₅
• SMILES: OC1CC2(C(C3C1C1C(=CC(=O)CC1)CC3)CCC2C(=O)CO)C=O
• InChI: InChI=1/C20H26O5/c21-9-18(25)16-6-5-15-14-3-1-11-7-12(23)2-4-13(11)19(14)17(24)8-20(15,16)10-22/h7,10,13-17,19,21,24H,1-6,8-9H2/t13-,14-,15-,16+,17-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=111.766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.423 g/mol
• logS: -2.07751
• SlogP: 1.4556
• Reactive groups: 1

Topological Properties

• Globularity: 0.0901005
• Sterimol/B1: 2.41092
• Sterimol/B2: 3.39148
• Sterimol/B3: 3.84242
• Sterimol/B4: 6.6256
• Sterimol/L: 15.595

Surface and Volume Properties

• Accessible surface: 533.479
• Positive charged surface: 369.314
• Negative charged surface: 164.165
• Volume: 322.25
• Hydrophobic surface: 360.014
• Hydrophilic surface: 173.465

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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