PUBCHEM-ZINC05434393

MMsINC code: MMs03268866

• Type: Neutral
• Formula: C₂₁H₃₀O₂
• SMILES: O=C1CC2CCC3C4CCC(C(=O)C)C4(C=CC3C2(CC1)C)C
• InChI: InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11,14,16-19H,4-8,10,12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=119.285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.469 g/mol
• logS: -4.93382
• SlogP: 4.5794
• Reactive groups: 0

Topological Properties

• Globularity: 0.112914
• Sterimol/B1: 2.13959
• Sterimol/B2: 3.13764
• Sterimol/B3: 3.52105
• Sterimol/B4: 6.6361
• Sterimol/L: 14.8558

Surface and Volume Properties

• Accessible surface: 514.604
• Positive charged surface: 349.294
• Negative charged surface: 165.31
• Volume: 325
• Hydrophobic surface: 403.075
• Hydrophilic surface: 111.529

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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