PUBCHEM-ZINC06481301

MMsINC code: MMs03757686

• Type: Neutral
• Formula: C₁₆H₁₉NO₅
• SMILES: O(C(=O)c1cc(O)ccc1)C1CC2N(C(CC2)C1C(O)=O)C
• InChI: InChI=1/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=64.7429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.33 g/mol
• logS: -1.95786
• SlogP: 1.4849
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656781
• Sterimol/B1: 2.82441
• Sterimol/B2: 4.21489
• Sterimol/B3: 4.24136
• Sterimol/B4: 4.63446
• Sterimol/L: 15.115

Surface and Volume Properties

• Accessible surface: 514.016
• Positive charged surface: 351.483
• Negative charged surface: 162.533
• Volume: 280
• Hydrophobic surface: 366.091
• Hydrophilic surface: 147.925

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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