PUBCHEM-ZINC06795295

MMsINC code: MMs03862833

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: O1CC(=CC1=O)C1CC=C2C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C(OC)=O
• InChI: InChI=1/C24H32O6/c1-22-8-7-19-16(18(22)4-3-17(22)14-11-20(26)30-13-14)6-9-23(28)12-15(25)5-10-24(19,23)21(27)29-2/h4,11,15-17,19,25,28H,3,5-10,12-13H2,1-2H3/t15-,16+,17+,19-,22-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=172.091 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -4.13041
• SlogP: 2.6775
• Reactive groups: 0

Topological Properties

• Globularity: 0.201049
• Sterimol/B1: 1.98487
• Sterimol/B2: 4.47757
• Sterimol/B3: 6.38472
• Sterimol/B4: 6.90044
• Sterimol/L: 15.8117

Surface and Volume Properties

• Accessible surface: 600.107
• Positive charged surface: 431.322
• Negative charged surface: 168.785
• Volume: 388.875
• Hydrophobic surface: 401.367
• Hydrophilic surface: 198.74

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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