PUBCHEM-ZINC06175942

MMsINC code: MMs03582046

• Type: Neutral
• Formula: C₁₉H₂₈O₃
• SMILES: OC1C2(C(CC1O)C1C(CC2)C2(C(CC(=O)C=C2)CC1)C)C
• InChI: InChI=1/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h5,7,11,13-17,21-22H,3-4,6,8-10H2,1-2H3/t11-,13-,14+,15-,16-,17-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=134.613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.43 g/mol
• logS: -4.24458
• SlogP: 2.7059
• Reactive groups: 1

Topological Properties

• Globularity: 0.202478
• Sterimol/B1: 2.36205
• Sterimol/B2: 2.7476
• Sterimol/B3: 5.76218
• Sterimol/B4: 6.02322
• Sterimol/L: 13.5136

Surface and Volume Properties

• Accessible surface: 495.066
• Positive charged surface: 354.728
• Negative charged surface: 140.338
• Volume: 304
• Hydrophobic surface: 330.223
• Hydrophilic surface: 164.843

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1