NCID-ZINC05758072

MMsINC code: MMs02494371

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=104.914 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: 0.0648641
• Sterimol/B1: 1.97703
• Sterimol/B2: 3.59774
• Sterimol/B3: 4.85707
• Sterimol/B4: 5.48309
• Sterimol/L: 16.5043

Surface and Volume Properties

• Accessible surface: 538.561
• Positive charged surface: 361.892
• Negative charged surface: 176.669
• Volume: 316.125
• Hydrophobic surface: 342.763
• Hydrophilic surface: 195.798

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