NCID-ZINC04897437

MMsINC code: MMs02414470

• Type: Neutral
• Formula: C₂₃H₂₈O₂
• SMILES: O(CC=C)c1cc2CCC3C4CCC(O)(C#C)C4(CCC3c2cc1)C
• InChI: InChI=1/C23H28O2/c1-4-14-25-17-7-9-18-16(15-17)6-8-20-19(18)10-12-22(3)21(20)11-13-23(22,24)5-2/h2,4,7,9,15,19-21,24H,1,6,8,10-14H2,3H3/t19-,20-,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=108.213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.475 g/mol
• logS: -6.0456
• SlogP: 4.47178
• Reactive groups: 0

Topological Properties

• Globularity: 0.0675259
• Sterimol/B1: 1.969
• Sterimol/B2: 5.04948
• Sterimol/B3: 5.26262
• Sterimol/B4: 5.85857
• Sterimol/L: 18.6142

Surface and Volume Properties

• Accessible surface: 598.362
• Positive charged surface: 383.321
• Negative charged surface: 215.041
• Volume: 353.875
• Hydrophobic surface: 475.858
• Hydrophilic surface: 122.504

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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