AURORAFEINCHEMIE-ZINC02126011

MMsINC code: MMs00451003

• Type: Neutral
• Formula: C₂₁H₂₅NO₈
• SMILES: O1c2c(ccc(OCC(=O)NC(CCC(O)=O)C(O)=O)c2C)C(=CC1=O)CCCC
• InChI: InChI=1/C21H25NO8/c1-3-4-5-13-10-19(26)30-20-12(2)16(8-6-14(13)20)29-11-17(23)22-15(21(27)28)7-9-18(24)25/h6,8,10,15H,3-5,7,9,11H2,1-2H3,(H,22,23)(H,24,25)(H,27,28)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=84.5686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.43 g/mol
• logS: -5.10585
• SlogP: 2.30062
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718873
• Sterimol/B1: 2.48696
• Sterimol/B2: 3.48373
• Sterimol/B3: 6.40247
• Sterimol/B4: 9.2331
• Sterimol/L: 18.2425

Surface and Volume Properties

• Accessible surface: 716.91
• Positive charged surface: 455.975
• Negative charged surface: 260.935
• Volume: 383.375
• Hydrophobic surface: 409.364
• Hydrophilic surface: 307.546

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0