SIAL-ZINC00625477

MMsINC code: MMs03913202

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: O1C23C4CCC(C4(CCC2C2(CCC(O)CC2(O)CC3)C1O)C)C1=CC(OC1)=O
• InChI: InChI=1/C23H32O6/c1-20-6-5-17-22-7-4-14(24)11-21(22,27)8-9-23(17,29-19(22)26)16(20)3-2-15(20)13-10-18(25)28-12-13/h10,14-17,19,24,26-27H,2-9,11-12H2,1H3/t14-,15+,16-,17+,19+,20+,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=123.233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -3.71732
• SlogP: 2.0556
• Reactive groups: 0

Topological Properties

• Globularity: 0.132835
• Sterimol/B1: 2.3856
• Sterimol/B2: 3.03488
• Sterimol/B3: 4.65933
• Sterimol/B4: 5.97231
• Sterimol/L: 17.3627

Surface and Volume Properties

• Accessible surface: 574.141
• Positive charged surface: 409.591
• Negative charged surface: 164.55
• Volume: 375.625
• Hydrophobic surface: 353.888
• Hydrophilic surface: 220.253

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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