AURORAFEINCHEMIE-ZINC02103605

MMsINC code: MMs00450000

• Type: Neutral
• Formula: C₂₁H₂₅NO₆
• SMILES: O1c2c(ccc(O)c2)C(C)=C(CCC(=O)NCC2CCC(CC2)C(O)=O)C1=O
• InChI: InChI=1/C21H25NO6/c1-12-16-7-6-15(23)10-18(16)28-21(27)17(12)8-9-19(24)22-11-13-2-4-14(5-3-13)20(25)26/h6-7,10,13-14,23H,2-5,8-9,11H2,1H3,(H,22,24)(H,25,26)/t13-,14+

Potential Energy
Epot(MMFF94)=72.6134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.432 g/mol
• logS: -3.47002
• SlogP: 2.8721
• Reactive groups: 0

Topological Properties

• Globularity: 0.0457863
• Sterimol/B1: 2.01766
• Sterimol/B2: 3.90454
• Sterimol/B3: 3.93615
• Sterimol/B4: 6.40639
• Sterimol/L: 19.9432

Surface and Volume Properties

• Accessible surface: 654.135
• Positive charged surface: 419.376
• Negative charged surface: 234.759
• Volume: 361.75
• Hydrophobic surface: 429.098
• Hydrophilic surface: 225.037

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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