NCID-ZINC05758054

MMsINC code: MMs02494345

• Type: Neutral
• Formula: C₂₀H₂₂O₄
• SMILES: Oc1cc2CCC3C4C\C(=C\C(O)=O)\C(=O)C4(CCC3c2cc1)C
• InChI: InChI=1/C20H22O4/c1-20-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(20)9-12(19(20)24)10-18(22)23/h3,5,8,10,15-17,21H,2,4,6-7,9H2,1H3,(H,22,23)/b12-10+/t15-,16+,17+,20-/m1/s1

Potential Energy
Epot(MMFF94)=127.829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.392 g/mol
• logS: -4.42206
• SlogP: 3.43827
• Reactive groups: 1

Topological Properties

• Globularity: 0.0790555
• Sterimol/B1: 2.26567
• Sterimol/B2: 2.94679
• Sterimol/B3: 4.11354
• Sterimol/B4: 7.65379
• Sterimol/L: 15.7416

Surface and Volume Properties

• Accessible surface: 531.289
• Positive charged surface: 334.635
• Negative charged surface: 196.654
• Volume: 309.5
• Hydrophobic surface: 337.928
• Hydrophilic surface: 193.361

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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