MAYBRIDGE-ZINC04369494

MMsINC code: MMs02171911

• Type: Neutral
• Formula: C₂₁H₃₂O₂
• SMILES: OC1(CCC2C3C(CCC12C)C1(CC(C)C(=O)C=C1CC3)C)C
• InChI: InChI=1/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h11,13,15-17,23H,5-10,12H2,1-4H3/t13-,15-,16+,17-,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=147.412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.485 g/mol
• logS: -4.99305
• SlogP: 4.5153
• Reactive groups: 1

Topological Properties

• Globularity: 0.122981
• Sterimol/B1: 2.42579
• Sterimol/B2: 3.32169
• Sterimol/B3: 3.96496
• Sterimol/B4: 6.57582
• Sterimol/L: 14.5685

Surface and Volume Properties

• Accessible surface: 518.46
• Positive charged surface: 371.453
• Negative charged surface: 147.008
• Volume: 329
• Hydrophobic surface: 386.91
• Hydrophilic surface: 131.55

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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