IBS-ZINC04043033

MMsINC code: MMs01877302

• Type: Neutral
• Formula: C₂₄H₃₂O₅
• SMILES: O1c2cc(OCC3C4(C(CCC3(O)C)C(C)(C)C(O)CC4)C)ccc2C=CC1=O
• InChI: InChI=1/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.515 g/mol
• logS: -5.19779
• SlogP: 3.962
• Reactive groups: 0

Topological Properties

• Globularity: 0.0833085
• Sterimol/B1: 3.66651
• Sterimol/B2: 4.50601
• Sterimol/B3: 4.56377
• Sterimol/B4: 4.69233
• Sterimol/L: 18.46

Surface and Volume Properties

• Accessible surface: 623.395
• Positive charged surface: 400.23
• Negative charged surface: 223.165
• Volume: 390
• Hydrophobic surface: 431.318
• Hydrophilic surface: 192.077

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