NCID-ZINC05105673

MMsINC code: MMs02441930

• Type: Ionized
• Formula: C₁₉H₂₃O₅-
• SMILES: O(C)c1cc2CCC3C(CCC(C(=O)[O-])(C)C3C(OC)=O)c2cc1
• InChI: InChI=1/C19H24O5/c1-19(18(21)22)9-8-14-13-7-5-12(23-2)10-11(13)4-6-15(14)16(19)17(20)24-3/h5,7,10,14-16H,4,6,8-9H2,1-3H3,(H,21,22)/p-1/t14-,15-,16+,19+/m0/s1

Potential Energy
Epot(MMFF94)=66.537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.388 g/mol
• logS: -3.99219
• SlogP: 1.68037
• Reactive groups: 0

Topological Properties

• Globularity: 0.123643
• Sterimol/B1: 2.28782
• Sterimol/B2: 2.55865
• Sterimol/B3: 5.28676
• Sterimol/B4: 7.46749
• Sterimol/L: 15.8993

Surface and Volume Properties

• Accessible surface: 550.691
• Positive charged surface: 390.202
• Negative charged surface: 160.488
• Volume: 321.5
• Hydrophobic surface: 442.357
• Hydrophilic surface: 108.334

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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