AURORAFEINCHEMIE-ZINC01750398

MMsINC code: MMs00448929

• Type: Ionized
• Formula: C₁₈H₂₀NO₆-
• SMILES: O1c2c(ccc(OCC(=O)NC(C(CC)C)C(=O)[O-])c2)C(=CC1=O)C
• InChI: InChI=1/C18H21NO6/c1-4-10(2)17(18(22)23)19-15(20)9-24-12-5-6-13-11(3)7-16(21)25-14(13)8-12/h5-8,10,17H,4,9H2,1-3H3,(H,19,20)(H,22,23)/p-1/t10-,17-/m0/s1

Potential Energy
Epot(MMFF94)=79.227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.359 g/mol
• logS: -4.82661
• SlogP: 0.6685
• Reactive groups: 0

Topological Properties

• Globularity: 0.0349513
• Sterimol/B1: 3.04175
• Sterimol/B2: 3.23485
• Sterimol/B3: 4.29069
• Sterimol/B4: 6.52906
• Sterimol/L: 18.6567

Surface and Volume Properties

• Accessible surface: 612.784
• Positive charged surface: 351.638
• Negative charged surface: 261.146
• Volume: 324.75
• Hydrophobic surface: 386.444
• Hydrophilic surface: 226.34

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