ENAMINE-ZINC05950394

MMsINC code: MMs01648425

• Type: Neutral
• Formula: C₂₂H₃₃NO₆
• SMILES: O(CCC)c1cc(ccc1OCCC)C(=O)CCC(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C22H33NO6/c1-5-12-28-18-10-8-16(14-19(18)29-13-6-2)17(24)9-11-20(25)23-21(22(26)27)15(4)7-3/h8,10,14-15,21H,5-7,9,11-13H2,1-4H3,(H,23,25)(H,26,27)/t15-,21-/m1/s1

Potential Energy
Epot(MMFF94)=85.4928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.507 g/mol
• logS: -4.02673
• SlogP: 3.8426
• Reactive groups: 0

Topological Properties

• Globularity: 0.0216691
• Sterimol/B1: 1.969
• Sterimol/B2: 3.58383
• Sterimol/B3: 4.28445
• Sterimol/B4: 11.7694
• Sterimol/L: 21.4743

Surface and Volume Properties

• Accessible surface: 771.634
• Positive charged surface: 538.638
• Negative charged surface: 232.996
• Volume: 406.375
• Hydrophobic surface: 537.462
• Hydrophilic surface: 234.172

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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