NCID-ZINC00000946

MMsINC code: MMs02212651

• Type: Neutral
• Formula: C₁₉H₂₄O₃
• SMILES: O=C1CCC2C3C(C4(C(CC(=O)C=C4)CC3)C)C(=O)CC12C
• InChI: InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/t11-,13-,14+,17+,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=107.448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.398 g/mol
• logS: -2.77916
• SlogP: 3.1223
• Reactive groups: 1

Topological Properties

• Globularity: 0.16309
• Sterimol/B1: 1.9946
• Sterimol/B2: 3.76486
• Sterimol/B3: 5.12568
• Sterimol/B4: 5.38548
• Sterimol/L: 13.7231

Surface and Volume Properties

• Accessible surface: 472.322
• Positive charged surface: 294.169
• Negative charged surface: 178.154
• Volume: 291.875
• Hydrophobic surface: 328.148
• Hydrophilic surface: 144.174

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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