AURORAFEINCHEMIE-ZINC02149731

MMsINC code: MMs00451639

• Type: Neutral
• Formula: C₂₃H₂₃NO₆
• SMILES: O1c2c(ccc(OCC(=O)NC(Cc3ccccc3)C(O)=O)c2)C(=CC1=O)CCC
• InChI: InChI=1/C23H23NO6/c1-2-6-16-12-22(26)30-20-13-17(9-10-18(16)20)29-14-21(25)24-19(23(27)28)11-15-7-4-3-5-8-15/h3-5,7-10,12-13,19H,2,6,11,14H2,1H3,(H,24,25)(H,27,28)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=107.344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.438 g/mol
• logS: -6.18
• SlogP: 2.97997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0953472
• Sterimol/B1: 2.47774
• Sterimol/B2: 3.59863
• Sterimol/B3: 6.87223
• Sterimol/B4: 7.19556
• Sterimol/L: 17.6997

Surface and Volume Properties

• Accessible surface: 697.661
• Positive charged surface: 404.444
• Negative charged surface: 293.217
• Volume: 384.5
• Hydrophobic surface: 481.862
• Hydrophilic surface: 215.799

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