NCID-ZINC04759226

MMsINC code: MMs02401254

• Type: Neutral
• Formula: C₁₉H₂₄O₄
• SMILES: O1C2(C(C3C(CC2)C2(C(=CC(=O)C=C2)CC3)C)C(O)CC1=O)C
• InChI: InChI=1/C19H24O4/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)17(13)15(21)10-16(22)23-19/h5,7,9,13-15,17,21H,3-4,6,8,10H2,1-2H3/t13-,14-,15+,17+,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=95.6632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.397 g/mol
• logS: -4.19496
• SlogP: 2.5607
• Reactive groups: 1

Topological Properties

• Globularity: 0.234068
• Sterimol/B1: 2.45372
• Sterimol/B2: 4.20799
• Sterimol/B3: 4.35659
• Sterimol/B4: 6.21054
• Sterimol/L: 12.6932

Surface and Volume Properties

• Accessible surface: 486.889
• Positive charged surface: 313.996
• Negative charged surface: 172.893
• Volume: 300.375
• Hydrophobic surface: 315.372
• Hydrophilic surface: 171.517

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