BACHEM-ZINC04899480

MMsINC code: MMs00484928

• Type: Neutral
• Formula: C₂₀H₂₉NO₆
• SMILES: O(C(C)(C)C)C(=O)CCCCCC(NC(OCc1ccccc1)=O)C(O)=O
• InChI: InChI=1/C20H29NO6/c1-20(2,3)27-17(22)13-9-5-8-12-16(18(23)24)21-19(25)26-14-15-10-6-4-7-11-15/h4,6-7,10-11,16H,5,8-9,12-14H2,1-3H3,(H,21,25)(H,23,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=46.574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.453 g/mol
• logS: -3.99592
• SlogP: 3.9246
• Reactive groups: 1

Topological Properties

• Globularity: 0.0353343
• Sterimol/B1: 2.80007
• Sterimol/B2: 3.89616
• Sterimol/B3: 3.95387
• Sterimol/B4: 10.0826
• Sterimol/L: 20.0516

Surface and Volume Properties

• Accessible surface: 738.933
• Positive charged surface: 482.697
• Negative charged surface: 256.236
• Volume: 377.875
• Hydrophobic surface: 518.336
• Hydrophilic surface: 220.597

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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