AURORAFEINCHEMIE-ZINC04064234

MMsINC code: MMs00465229

• Type: Neutral
• Formula: C₂₃H₃₄O₅
• SMILES: O(C(=O)CCC(O)=O)C1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C
• InChI: InChI=1/C23H34O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h14,16-19H,3-13H2,1-2H3,(H,25,26)/t14-,16-,17+,18-,19-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=95.295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.52 g/mol
• logS: -4.917
• SlogP: 4.3748
• Reactive groups: 1

Topological Properties

• Globularity: 0.0750694
• Sterimol/B1: 2.0989
• Sterimol/B2: 3.18973
• Sterimol/B3: 5.29906
• Sterimol/B4: 5.81762
• Sterimol/L: 20.5697

Surface and Volume Properties

• Accessible surface: 626.37
• Positive charged surface: 431.95
• Negative charged surface: 194.42
• Volume: 383.125
• Hydrophobic surface: 428.862
• Hydrophilic surface: 197.508

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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