MICROSOURCE-ZINC03977999

MMsINC code: MMs02188620

• Type: Neutral
• Formula: C₂₃H₃₂O₃
• SMILES: O(C(=O)CCCC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19+,20+,21+,23+/m1/s1

Potential Energy
Epot(MMFF94)=95.6614 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.506 g/mol
• logS: -6.06867
• SlogP: 5.35027
• Reactive groups: 1

Topological Properties

• Globularity: 0.0494914
• Sterimol/B1: 3.31263
• Sterimol/B2: 3.52067
• Sterimol/B3: 3.66635
• Sterimol/B4: 5.71699
• Sterimol/L: 20.8565

Surface and Volume Properties

• Accessible surface: 629.802
• Positive charged surface: 458.815
• Negative charged surface: 170.987
• Volume: 368.875
• Hydrophobic surface: 515.855
• Hydrophilic surface: 113.947

Pharmacophoric Properties

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