NCID-ZINC05758076

MMsINC code: MMs02494379

• Type: Neutral
• Formula: C₂₁H₂₆O₄
• SMILES: O(C)c1cc2CCC3C4C\C(=C\C(O)=O)\C(O)C4(CCC3c2cc1)C
• InChI: InChI=1/C21H26O4/c1-21-8-7-16-15-6-4-14(25-2)9-12(15)3-5-17(16)18(21)10-13(20(21)24)11-19(22)23/h4,6,9,11,16-18,20,24H,3,5,7-8,10H2,1-2H3,(H,22,23)/b13-11+/t16-,17+,18+,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=104.766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.435 g/mol
• logS: -4.62035
• SlogP: 3.53307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0938696
• Sterimol/B1: 2.18225
• Sterimol/B2: 3.11426
• Sterimol/B3: 4.59538
• Sterimol/B4: 8.38647
• Sterimol/L: 15.8638

Surface and Volume Properties

• Accessible surface: 558.13
• Positive charged surface: 403.715
• Negative charged surface: 154.415
• Volume: 333.25
• Hydrophobic surface: 413.181
• Hydrophilic surface: 144.949

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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