NCID-ZINC04900735

MMsINC code: MMs02415183

• Type: Neutral
• Formula: C₂₅H₃₂O₆
• SMILES: O1CC(=CC1=O)C1CC=C2C3C(CCC12C)C1(CCC(OC(=O)C)CC1(O)CC3)C=O
• InChI: InChI=1/C25H32O6/c1-15(27)31-17-5-9-24(14-26)21-7-8-23(2)19(16-11-22(28)30-13-16)3-4-20(23)18(21)6-10-25(24,29)12-17/h4,11,14,17-19,21,29H,3,5-10,12-13H2,1-2H3/t17-,18-,19+,21-,23+,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=135.503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.525 g/mol
• logS: -4.37286
• SlogP: 3.2742
• Reactive groups: 1

Topological Properties

• Globularity: 0.104998
• Sterimol/B1: 3.23276
• Sterimol/B2: 4.00841
• Sterimol/B3: 5.19093
• Sterimol/B4: 5.43496
• Sterimol/L: 19.3007

Surface and Volume Properties

• Accessible surface: 629.584
• Positive charged surface: 403.5
• Negative charged surface: 226.084
• Volume: 403.125
• Hydrophobic surface: 412.45
• Hydrophilic surface: 217.134

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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