ASINEX-ZINC04170584

MMsINC code: MMs00314638

• Type: Neutral
• Formula: C₂₂H₂₁NO₆
• SMILES: O(C)c1ccc(cc1)C1N(CCC(O)=O)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C22H21NO6/c1-13-3-5-15(6-4-13)20(26)18-19(14-7-9-16(29-2)10-8-14)23(12-11-17(24)25)22(28)21(18)27/h3-10,18-19H,11-12H2,1-2H3,(H,24,25)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=74.473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.411 g/mol
• logS: -4.163
• SlogP: 2.52532
• Reactive groups: 0

Topological Properties

• Globularity: 0.104738
• Sterimol/B1: 4.22172
• Sterimol/B2: 4.63227
• Sterimol/B3: 6.91118
• Sterimol/B4: 7.00783
• Sterimol/L: 16.3141

Surface and Volume Properties

• Accessible surface: 662.383
• Positive charged surface: 382.787
• Negative charged surface: 279.597
• Volume: 367.875
• Hydrophobic surface: 456.157
• Hydrophilic surface: 206.226

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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