ASINEX-ZINC04714339

MMsINC code: MMs00363936

• Type: Neutral
• Formula: C₂₃H₃₄O₃
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(O)(C=C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H34O3/c1-5-23(25)13-10-20-18-7-6-16-14-17(26-15(2)24)8-11-21(16,3)19(18)9-12-22(20,23)4/h5-6,17-20,25H,1,7-14H2,2-4H3/t17-,18-,19-,20-,21+,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=126.048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.522 g/mol
• logS: -4.73103
• SlogP: 4.798
• Reactive groups: 0

Topological Properties

• Globularity: 0.178175
• Sterimol/B1: 2.09858
• Sterimol/B2: 3.04323
• Sterimol/B3: 5.23667
• Sterimol/B4: 8.16258
• Sterimol/L: 15.2007

Surface and Volume Properties

• Accessible surface: 585.5
• Positive charged surface: 411.139
• Negative charged surface: 174.361
• Volume: 370.125
• Hydrophobic surface: 453.325
• Hydrophilic surface: 132.175

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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