CHEMDIV-ZINC04529776

MMsINC code: MMs00936658

• Type: Neutral
• Formula: C₂₃H₃₂O₃
• SMILES: O(C(=O)C)C1CC2=CCC3C4CC=C(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18+,20-,21+,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=141.451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.506 g/mol
• logS: -5.70379
• SlogP: 5.0062
• Reactive groups: 1

Topological Properties

• Globularity: 0.0929644
• Sterimol/B1: 2.00967
• Sterimol/B2: 3.64847
• Sterimol/B3: 4.10771
• Sterimol/B4: 7.04456
• Sterimol/L: 17.1851

Surface and Volume Properties

• Accessible surface: 580.215
• Positive charged surface: 384.952
• Negative charged surface: 195.263
• Volume: 364.5
• Hydrophobic surface: 445.31
• Hydrophilic surface: 134.905

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1