MICROSOURCE-ZINC03983931

MMsINC code: MMs02189613

• Type: Neutral
• Formula: C₂₅H₂₈O₄
• SMILES: O(C(=O)c1ccccc1)c1cc2CCC3C4CC(O)C(O)C4(CCC3c2cc1)C
• InChI: InChI=1/C25H28O4/c1-25-12-11-19-18-10-8-17(29-24(28)15-5-3-2-4-6-15)13-16(18)7-9-20(19)21(25)14-22(26)23(25)27/h2-6,8,10,13,19-23,26-27H,7,9,11-12,14H2,1H3/t19-,20-,21-,22+,23-,25-/m0/s1

Potential Energy
Epot(MMFF94)=159.763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.495 g/mol
• logS: -6.29009
• SlogP: 4.09357
• Reactive groups: 0

Topological Properties

• Globularity: 0.050272
• Sterimol/B1: 2.10819
• Sterimol/B2: 4.08173
• Sterimol/B3: 4.37904
• Sterimol/B4: 5.34478
• Sterimol/L: 20.2923

Surface and Volume Properties

• Accessible surface: 644.884
• Positive charged surface: 421.789
• Negative charged surface: 223.095
• Volume: 382.875
• Hydrophobic surface: 512.221
• Hydrophilic surface: 132.663

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1