AURORAFEINCHEMIE-ZINC01750416

MMsINC code: MMs00448933

• Type: Ionized
• Formula: C₁₈H₂₀NO₆-
• SMILES: O1c2c(ccc(OC(C(=O)NC(CCC)C(=O)[O-])C)c2)C(=CC1=O)C
• InChI: InChI=1/C18H21NO6/c1-4-5-14(18(22)23)19-17(21)11(3)24-12-6-7-13-10(2)8-16(20)25-15(13)9-12/h6-9,11,14H,4-5H2,1-3H3,(H,19,21)(H,22,23)/p-1/t11-,14-/m1/s1

Potential Energy
Epot(MMFF94)=77.4156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.359 g/mol
• logS: -4.95205
• SlogP: 0.811
• Reactive groups: 0

Topological Properties

• Globularity: 0.0872406
• Sterimol/B1: 2.35728
• Sterimol/B2: 4.22559
• Sterimol/B3: 4.88071
• Sterimol/B4: 7.93753
• Sterimol/L: 17.2669

Surface and Volume Properties

• Accessible surface: 617.869
• Positive charged surface: 353.077
• Negative charged surface: 264.792
• Volume: 324
• Hydrophobic surface: 393.344
• Hydrophilic surface: 224.525

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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