AURORAFEINCHEMIE-ZINC02139810

MMsINC code: MMs00451425

• Type: Neutral
• Formula: C₁₉H₂₃NO₆
• SMILES: O1c2c(ccc(OCC(=O)NC(CC(C)C)C(O)=O)c2)C(=CC1=O)CC
• InChI: InChI=1/C19H23NO6/c1-4-12-8-18(22)26-16-9-13(5-6-14(12)16)25-10-17(21)20-15(19(23)24)7-11(2)3/h5-6,8-9,11,15H,4,7,10H2,1-3H3,(H,20,21)(H,23,24)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=91.548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.394 g/mol
• logS: -5.39483
• SlogP: 2.3933
• Reactive groups: 0

Topological Properties

• Globularity: 0.0659564
• Sterimol/B1: 2.83039
• Sterimol/B2: 2.89734
• Sterimol/B3: 5.9161
• Sterimol/B4: 6.04521
• Sterimol/L: 17.8273

Surface and Volume Properties

• Accessible surface: 642.979
• Positive charged surface: 393.034
• Negative charged surface: 249.945
• Volume: 340.5
• Hydrophobic surface: 383.139
• Hydrophilic surface: 259.84

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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