ENAMINE-ZINC05658838

MMsINC code: MMs01631232

• Type: Neutral
• Formula: C₁₉H₂₇NO₅
• SMILES: O(C(=O)COC(=O)c1cc(O)ccc1N)C1CC(CCC1C(C)C)C
• InChI: InChI=1/C19H27NO5/c1-11(2)14-6-4-12(3)8-17(14)25-18(22)10-24-19(23)15-9-13(21)5-7-16(15)20/h5,7,9,11-12,14,17,21H,4,6,8,10,20H2,1-3H3/t12-,14+,17-/m1/s1

Potential Energy
Epot(MMFF94)=87.1142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.427 g/mol
• logS: -4.75228
• SlogP: 3.1352
• Reactive groups: 1

Topological Properties

• Globularity: 0.0727352
• Sterimol/B1: 2.16548
• Sterimol/B2: 2.77175
• Sterimol/B3: 4.95225
• Sterimol/B4: 8.96218
• Sterimol/L: 17.1548

Surface and Volume Properties

• Accessible surface: 634.36
• Positive charged surface: 441.087
• Negative charged surface: 193.273
• Volume: 342.75
• Hydrophobic surface: 420.756
• Hydrophilic surface: 213.604

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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