AURORAFEINCHEMIE-ZINC04044658

MMsINC code: MMs00464342

• Type: Neutral
• Formula: C₂₄H₃₀O₅
• SMILES: O1c2cc(OCC3(C)/C(/CCC(C)C3C)=C(/CCC(O)=O)\C)ccc2C=CC1=O
• InChI: InChI=1/C24H30O5/c1-15-5-10-20(16(2)6-11-22(25)26)24(4,17(15)3)14-28-19-9-7-18-8-12-23(27)29-21(18)13-19/h7-9,12-13,15,17H,5-6,10-11,14H2,1-4H3,(H,25,26)/b20-16-/t15-,17+,24+/m1/s1

Potential Energy
Epot(MMFF94)=156.798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.499 g/mol
• logS: -6.30543
• SlogP: 5.2512
• Reactive groups: 0

Topological Properties

• Globularity: 0.133748
• Sterimol/B1: 2.2822
• Sterimol/B2: 3.61193
• Sterimol/B3: 4.77802
• Sterimol/B4: 9.36106
• Sterimol/L: 15.9276

Surface and Volume Properties

• Accessible surface: 637.148
• Positive charged surface: 382.427
• Negative charged surface: 254.721
• Volume: 396
• Hydrophobic surface: 434.601
• Hydrophilic surface: 202.547

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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