AURORAFEINCHEMIE-ZINC04081865

MMsINC code: MMs00467073

• Type: Neutral
• Formula: C₂₄H₃₂O₄
• SMILES: O(C(=O)C)C1(C(=O)C)C2(C(CC1=C)C1C(CC2)C2(C(=CC(=O)CC2)CC1)C)C
• InChI: InChI=1/C24H32O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h13,19-21H,1,6-12H2,2-5H3/t19-,20-,21+,22+,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=154.107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.516 g/mol
• logS: -5.40505
• SlogP: 4.5753
• Reactive groups: 1

Topological Properties

• Globularity: 0.219995
• Sterimol/B1: 2.10568
• Sterimol/B2: 3.42224
• Sterimol/B3: 5.64025
• Sterimol/B4: 6.84647
• Sterimol/L: 14.6222

Surface and Volume Properties

• Accessible surface: 589.554
• Positive charged surface: 367.037
• Negative charged surface: 222.517
• Volume: 380.375
• Hydrophobic surface: 452.496
• Hydrophilic surface: 137.058

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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