AURORAFEINCHEMIE-ZINC03849647

MMsINC code: MMs00457043

• Type: Neutral
• Formula: C₂₃H₃₆O₄
• SMILES: O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(CC1)CC(O)=O)CC3)C
• InChI: InChI=1/C23H36O4/c1-14(24)27-20-7-6-18-17-5-4-16-12-15(13-21(25)26)8-10-22(16,2)19(17)9-11-23(18,20)3/h15-20H,4-13H2,1-3H3,(H,25,26)/t15-,16-,17+,18+,19+,20-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=123.858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.537 g/mol
• logS: -6.68092
• SlogP: 5.0517
• Reactive groups: 0

Topological Properties

• Globularity: 0.155538
• Sterimol/B1: 2.25525
• Sterimol/B2: 3.45656
• Sterimol/B3: 4.50776
• Sterimol/B4: 8.42293
• Sterimol/L: 16.2628

Surface and Volume Properties

• Accessible surface: 611.195
• Positive charged surface: 428.902
• Negative charged surface: 182.293
• Volume: 381.75
• Hydrophobic surface: 457.711
• Hydrophilic surface: 153.484

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1