SIAL-ZINC04556519

MMsINC code: MMs03922659

• Type: Neutral
• Formula: C₁₉H₂₈O₃
• SMILES: OC1CCC2C3C(CCC12C)C1(CC(O)C(=O)C=C1CC3)C
• InChI: InChI=1/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=122.89 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.43 g/mol
• logS: -4.06616
• SlogP: 2.85
• Reactive groups: 1

Topological Properties

• Globularity: 0.135811
• Sterimol/B1: 2.16194
• Sterimol/B2: 3.2919
• Sterimol/B3: 4.8248
• Sterimol/B4: 5.65924
• Sterimol/L: 14.1198

Surface and Volume Properties

• Accessible surface: 491.649
• Positive charged surface: 358.619
• Negative charged surface: 133.029
• Volume: 303.375
• Hydrophobic surface: 342.248
• Hydrophilic surface: 149.401

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