PUBCHEM-ZINC05276780

MMsINC code: MMs03230611

• Type: Neutral
• Formula: C₁₉H₂₈O₃
• SMILES: OC1C2C3C(CCC2(CC1)C)C1(C(=CC(=O)CC1)C(O)C3)C
• InChI: InChI=1/C19H28O3/c1-18-6-4-13-12(17(18)15(21)5-7-18)10-16(22)14-9-11(20)3-8-19(13,14)2/h9,12-13,15-17,21-22H,3-8,10H2,1-2H3/t12-,13-,15+,16-,17+,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=110.404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.43 g/mol
• logS: -3.75271
• SlogP: 2.85
• Reactive groups: 1

Topological Properties

• Globularity: 0.200826
• Sterimol/B1: 2.11957
• Sterimol/B2: 3.89664
• Sterimol/B3: 5.13676
• Sterimol/B4: 5.90498
• Sterimol/L: 13.1105

Surface and Volume Properties

• Accessible surface: 490.991
• Positive charged surface: 354.738
• Negative charged surface: 136.253
• Volume: 304.75
• Hydrophobic surface: 343.115
• Hydrophilic surface: 147.876

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