PUBCHEM-ZINC03902459

MMsINC code: MMs03083859

• Type: Neutral
• Formula: C₂₀H₂₄O₅
• SMILES: O(C(=O)C)c1cc2c(cc1)C1(O)C(C3CCC(=O)C3(CC1O)C)CC2
• InChI: InChI=1/C20H24O5/c1-11(21)25-13-4-6-14-12(9-13)3-5-16-15-7-8-17(22)19(15,2)10-18(23)20(14,16)24/h4,6,9,15-16,18,23-24H,3,5,7-8,10H2,1-2H3/t15-,16+,18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=151.761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.407 g/mol
• logS: -3.03137
• SlogP: 2.42337
• Reactive groups: 0

Topological Properties

• Globularity: 0.0786283
• Sterimol/B1: 2.85137
• Sterimol/B2: 4.10373
• Sterimol/B3: 4.2093
• Sterimol/B4: 5.23164
• Sterimol/L: 16.2364

Surface and Volume Properties

• Accessible surface: 545.334
• Positive charged surface: 361.448
• Negative charged surface: 183.885
• Volume: 321
• Hydrophobic surface: 400.433
• Hydrophilic surface: 144.901

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1