NCID-ZINC05124455

MMsINC code: MMs02443613

• Type: Neutral
• Formula: C₁₉H₂₄O₄
• SMILES: O(C(=O)C)c1cc2c(CCC3C(CCCC23C)(C(O)=O)C)cc1
• InChI: InChI=1/C19H24O4/c1-12(20)23-14-7-5-13-6-8-16-18(2,15(13)11-14)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22)/t16-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=119.137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.397 g/mol
• logS: -4.90067
• SlogP: 3.70677
• Reactive groups: 0

Topological Properties

• Globularity: 0.135015
• Sterimol/B1: 3.00255
• Sterimol/B2: 3.90665
• Sterimol/B3: 4.39999
• Sterimol/B4: 6.47714
• Sterimol/L: 15.061

Surface and Volume Properties

• Accessible surface: 525.063
• Positive charged surface: 338.31
• Negative charged surface: 186.752
• Volume: 304.875
• Hydrophobic surface: 393.591
• Hydrophilic surface: 131.472

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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