NCID-ZINC04416450

MMsINC code: MMs02386248

• Type: Neutral
• Formula: C₁₉H₂₈O₃
• SMILES: OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(O)C3)C
• InChI: InChI=1/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13+,14-,16+,17+,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=93.6815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.43 g/mol
• logS: -3.12581
• SlogP: 2.85
• Reactive groups: 1

Topological Properties

• Globularity: 0.218474
• Sterimol/B1: 1.98461
• Sterimol/B2: 3.23185
• Sterimol/B3: 5.26255
• Sterimol/B4: 5.84348
• Sterimol/L: 13.3758

Surface and Volume Properties

• Accessible surface: 495.42
• Positive charged surface: 351.584
• Negative charged surface: 143.835
• Volume: 305.625
• Hydrophobic surface: 338.028
• Hydrophilic surface: 157.392

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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