PUBCHEM-ZINC04775853

MMsINC code: MMs03169662

• Type: Neutral
• Formula: C₂₅H₃₀O₃
• SMILES: OC1CCC2C3C(C4C(=CC3)C(C(=O)c3ccccc3)C(=O)CC4)CCC12C
• InChI: InChI=1/C25H30O3/c1-25-14-13-17-16-9-11-21(26)23(24(28)15-5-3-2-4-6-15)19(16)8-7-18(17)20(25)10-12-22(25)27/h2-6,8,16-18,20,22-23,27H,7,9-14H2,1H3/t16-,17+,18-,20-,22-,23-,25+/m0/s1

Potential Energy
Epot(MMFF94)=130.633 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.512 g/mol
• logS: -5.28936
• SlogP: 4.5981
• Reactive groups: 0

Topological Properties

• Globularity: 0.102606
• Sterimol/B1: 2.82948
• Sterimol/B2: 4.50256
• Sterimol/B3: 5.14991
• Sterimol/B4: 5.41864
• Sterimol/L: 17.3514

Surface and Volume Properties

• Accessible surface: 600.786
• Positive charged surface: 401.492
• Negative charged surface: 199.295
• Volume: 374.25
• Hydrophobic surface: 487.726
• Hydrophilic surface: 113.06

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: 0