MAYBRIDGE-ZINC04369883

MMsINC code: MMs02172098

• Type: Neutral
• Formula: C₂₁H₃₀O₃
• SMILES: OC1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=132.496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.468 g/mol
• logS: -4.04404
• SlogP: 3.6943
• Reactive groups: 1

Topological Properties

• Globularity: 0.16176
• Sterimol/B1: 1.9709
• Sterimol/B2: 2.98609
• Sterimol/B3: 4.90151
• Sterimol/B4: 6.72007
• Sterimol/L: 14.5776

Surface and Volume Properties

• Accessible surface: 515.394
• Positive charged surface: 341.141
• Negative charged surface: 174.253
• Volume: 331.625
• Hydrophobic surface: 397.778
• Hydrophilic surface: 117.616

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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