PUBCHEM-ZINC04530897

MMsINC code: MMs03129716

• Type: Neutral
• Formula: C₁₄H₁₉NO₆
• SMILES: O1C(CO)C(O)C(NC(=O)c2ccccc2)C(O)C1OC
• InChI: InChI=1/C14H19NO6/c1-20-14-12(18)10(11(17)9(7-16)21-14)15-13(19)8-5-3-2-4-6-8/h2-6,9-12,14,16-18H,7H2,1H3,(H,15,19)/t9-,10+,11+,12-,14+/m0/s1

Potential Energy
Epot(MMFF94)=94.0179 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.307 g/mol
• logS: -1.23824
• SlogP: -1.1296
• Reactive groups: 0

Topological Properties

• Globularity: 0.058751
• Sterimol/B1: 2.0906
• Sterimol/B2: 2.39467
• Sterimol/B3: 3.84328
• Sterimol/B4: 6.6306
• Sterimol/L: 15.4468

Surface and Volume Properties

• Accessible surface: 525.109
• Positive charged surface: 373.427
• Negative charged surface: 151.682
• Volume: 271.75
• Hydrophobic surface: 366.09
• Hydrophilic surface: 159.019

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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