ACROSORGANICS-ZINC04428453

MMsINC code: MMs00018265

• Type: Neutral
• Formula: C₂₀H₃₀O₃
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C
• InChI: InChI=1/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=121.011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.457 g/mol
• logS: -3.13317
• SlogP: 3.2401
• Reactive groups: 1

Topological Properties

• Globularity: 0.239871
• Sterimol/B1: 2.87763
• Sterimol/B2: 3.76154
• Sterimol/B3: 5.36538
• Sterimol/B4: 5.38466
• Sterimol/L: 14.0136

Surface and Volume Properties

• Accessible surface: 495.963
• Positive charged surface: 336.415
• Negative charged surface: 159.547
• Volume: 320
• Hydrophobic surface: 337.167
• Hydrophilic surface: 158.796

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