AURORAFEINCHEMIE-ZINC04264899

MMsINC code: MMs00469141

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: OC1(CCC2(O)C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)COC(=O)C
• InChI: InChI=1/C23H32O6/c1-14(24)29-13-19(26)23(28)11-10-22(27)18-5-4-15-12-16(25)6-8-20(15,2)17(18)7-9-21(22,23)3/h12,17-18,27-28H,4-11,13H2,1-3H3/t17-,18+,20-,21+,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=158.88 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -3.99173
• SlogP: 2.4965
• Reactive groups: 1

Topological Properties

• Globularity: 0.131223
• Sterimol/B1: 2.9537
• Sterimol/B2: 3.12019
• Sterimol/B3: 4.92867
• Sterimol/B4: 7.59253
• Sterimol/L: 16.3803

Surface and Volume Properties

• Accessible surface: 607.451
• Positive charged surface: 391.674
• Negative charged surface: 215.777
• Volume: 383.5
• Hydrophobic surface: 407.701
• Hydrophilic surface: 199.75

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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