NCID-ZINC04655372

MMsINC code: MMs02392551

• Type: Neutral
• Formula: C₂₀H₂₈O₃
• SMILES: O=C/1C=CC(C\C=C/CCCC(O)=O)\C\1=C/C=C\CCCCC
• InChI: InChI=1/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6-,18-13+/t17-/m0/s1

Potential Energy
Epot(MMFF94)=57.1497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.441 g/mol
• logS: -5.96584
• SlogP: 5.0056
• Reactive groups: 1

Topological Properties

• Globularity: 0.0772195
• Sterimol/B1: 2.23349
• Sterimol/B2: 4.82864
• Sterimol/B3: 7.13213
• Sterimol/B4: 7.92753
• Sterimol/L: 15.46

Surface and Volume Properties

• Accessible surface: 643.611
• Positive charged surface: 421.664
• Negative charged surface: 221.947
• Volume: 343.25
• Hydrophobic surface: 427.571
• Hydrophilic surface: 216.04

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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