NCID-ZINC04216893

MMsINC code: MMs02383259

• Type: Neutral
• Formula: C₂₂H₃₂O₃
• SMILES: O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(=O)C=C1C)CC3)C
• InChI: InChI=1/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=115.743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.495 g/mol
• logS: -5.59736
• SlogP: 4.696
• Reactive groups: 1

Topological Properties

• Globularity: 0.0968273
• Sterimol/B1: 2.20309
• Sterimol/B2: 3.16799
• Sterimol/B3: 3.88995
• Sterimol/B4: 7.61033
• Sterimol/L: 16.9898

Surface and Volume Properties

• Accessible surface: 563.396
• Positive charged surface: 377.277
• Negative charged surface: 186.119
• Volume: 349.875
• Hydrophobic surface: 455.336
• Hydrophilic surface: 108.06

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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