NCID-ZINC05758068

MMsINC code: MMs02494365

• Type: Neutral
• Formula: C₂₀H₂₄O₄
• SMILES: OC1/C(/CC2C3C(CCC12C)c1c(cc(O)cc1)CC3)=C\C(O)=O
• InChI: InChI=1/C20H24O4/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/h3,5,8,10,15-17,19,21,24H,2,4,6-7,9H2,1H3,(H,22,23)/b12-10+/t15-,16+,17+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=94.1135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.408 g/mol
• logS: -4.20802
• SlogP: 3.23007
• Reactive groups: 0

Topological Properties

• Globularity: 0.126374
• Sterimol/B1: 2.16516
• Sterimol/B2: 3.0417
• Sterimol/B3: 4.66929
• Sterimol/B4: 8.36242
• Sterimol/L: 14.1789

Surface and Volume Properties

• Accessible surface: 530.249
• Positive charged surface: 360.458
• Negative charged surface: 169.791
• Volume: 314.25
• Hydrophobic surface: 344.178
• Hydrophilic surface: 186.071

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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