PUBCHEM-ZINC03902461

MMsINC code: MMs03083861

• 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)=133.339 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: 0.0860603
• Sterimol/B1: 3.59037
• Sterimol/B2: 3.63434
• Sterimol/B3: 3.80156
• Sterimol/B4: 4.6194
• Sterimol/L: 16.4921

Surface and Volume Properties

• Accessible surface: 547.015
• Positive charged surface: 354.712
• Negative charged surface: 192.303
• Volume: 322
• Hydrophobic surface: 394.804
• Hydrophilic surface: 152.211

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