AURORAFEINCHEMIE-ZINC04731127

MMsINC code: MMs00470653

• Type: Neutral
• Formula: C₂₃H₃₂O₅
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(O)CC1)CC3)C=O
• InChI: InChI=1/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16-,17+,18+,19-,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=160.066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.504 g/mol
• logS: -3.22323
• SlogP: 2.7833
• Reactive groups: 1

Topological Properties

• Globularity: 0.120182
• Sterimol/B1: 3.0042
• Sterimol/B2: 3.91631
• Sterimol/B3: 4.64984
• Sterimol/B4: 5.28605
• Sterimol/L: 16.9852

Surface and Volume Properties

• Accessible surface: 568.162
• Positive charged surface: 392.838
• Negative charged surface: 175.324
• Volume: 368.375
• Hydrophobic surface: 350.369
• Hydrophilic surface: 217.793

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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