NCID-ZINC04777708

MMsINC code: MMs02404917

• Type: Neutral
• Formula: C₁₉H₂₈O₃
• SMILES: OC1CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C
• InChI: InChI=1/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16+,17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=107.585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.43 g/mol
• logS: -2.80596
• SlogP: 2.85
• Reactive groups: 1

Topological Properties

• Globularity: 0.223673
• Sterimol/B1: 2.88734
• Sterimol/B2: 4.15492
• Sterimol/B3: 5.21333
• Sterimol/B4: 5.24516
• Sterimol/L: 13.5067

Surface and Volume Properties

• Accessible surface: 482.287
• Positive charged surface: 334.932
• Negative charged surface: 147.355
• Volume: 304.875
• Hydrophobic surface: 334.111
• Hydrophilic surface: 148.176

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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