NCID-ZINC05758059

MMsINC code: MMs02494355

• Type: Neutral
• Formula: C₂₁H₂₄O₄
• SMILES: O(C)c1cc2CCC3C4C\C(=C\C(O)=O)\C(=O)C4(CCC3c2cc1)C
• InChI: InChI=1/C21H24O4/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/h4,6,9,11,16-18H,3,5,7-8,10H2,1-2H3,(H,22,23)/b13-11+/t16-,17+,18+,21+/m1/s1

Potential Energy
Epot(MMFF94)=99.079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.419 g/mol
• logS: -4.83439
• SlogP: 3.74127
• Reactive groups: 1

Topological Properties

• Globularity: 0.0727698
• Sterimol/B1: 2.06152
• Sterimol/B2: 3.76938
• Sterimol/B3: 5.08603
• Sterimol/B4: 5.21206
• Sterimol/L: 18.4231

Surface and Volume Properties

• Accessible surface: 565.076
• Positive charged surface: 380.982
• Negative charged surface: 184.094
• Volume: 327.875
• Hydrophobic surface: 411.837
• Hydrophilic surface: 153.239

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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