NCID-ZINC05758071

MMsINC code: MMs02494369

• 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)=85.0622 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: 0.14946
• Sterimol/B1: 2.37496
• Sterimol/B2: 2.45837
• Sterimol/B3: 5.44492
• Sterimol/B4: 7.48005
• Sterimol/L: 15.5961

Surface and Volume Properties

• Accessible surface: 542.891
• Positive charged surface: 363.402
• Negative charged surface: 179.488
• Volume: 315.625
• Hydrophobic surface: 343.259
• Hydrophilic surface: 199.632

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