NCID-ZINC04802074

MMsINC code: MMs02407269

• Type: Neutral
• Formula: C₁₉H₂₄O₄
• SMILES: O1C(=O)C(O)CC2C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C
• InChI: InChI=1/C19H24O4/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(22)23-19/h5,7,9,13-16,21H,3-4,6,8,10H2,1-2H3/t13-,14+,15-,16-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=113.795 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.397 g/mol
• logS: -4.51481
• SlogP: 2.5607
• Reactive groups: 1

Topological Properties

• Globularity: 0.264471
• Sterimol/B1: 2.44692
• Sterimol/B2: 2.53977
• Sterimol/B3: 5.68811
• Sterimol/B4: 6.12112
• Sterimol/L: 13.6086

Surface and Volume Properties

• Accessible surface: 495.765
• Positive charged surface: 305.133
• Negative charged surface: 190.632
• Volume: 297.5
• Hydrophobic surface: 307.862
• Hydrophilic surface: 187.903

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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