NCID-ZINC04802080

MMsINC code: MMs02407273

• Type: Neutral
• Formula: C₁₉H₂₂O₄
• SMILES: O1C2(C(C3C(CC2)C2(C(=CC(=O)C=C2)CC3)C)C(=O)CC1=O)C
• InChI: InChI=1/C19H22O4/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/h5,7,9,13-14,17H,3-4,6,8,10H2,1-2H3/t13-,14+,17-,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=95.237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.381 g/mol
• logS: -4.409
• SlogP: 2.7689
• Reactive groups: 1

Topological Properties

• Globularity: 0.146613
• Sterimol/B1: 2.51529
• Sterimol/B2: 3.34322
• Sterimol/B3: 4.67239
• Sterimol/B4: 5.77291
• Sterimol/L: 14.7857

Surface and Volume Properties

• Accessible surface: 485.016
• Positive charged surface: 281.328
• Negative charged surface: 203.688
• Volume: 294.875
• Hydrophobic surface: 320.365
• Hydrophilic surface: 164.651

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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