PUBCHEM-ZINC04676051

MMsINC code: MMs03152774

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₅
• SMILES: O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(NC(=O)C1CCC(CC1)C)CC(C)C
• InChI: InChI=1/C21H30N2O5/c1-14(2)12-19(22-20(24)17-8-4-15(3)5-9-17)21(25)28-13-16-6-10-18(11-7-16)23(26)27/h6-7,10-11,14-15,17,19H,4-5,8-9,12-13H2,1-3H3,(H,22,24)/t15-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=89.6301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.48 g/mol
• logS: -6.65857
• SlogP: 4.2616
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607685
• Sterimol/B1: 3.20929
• Sterimol/B2: 3.22688
• Sterimol/B3: 4.43338
• Sterimol/B4: 6.72568
• Sterimol/L: 21.1957

Surface and Volume Properties

• Accessible surface: 691.212
• Positive charged surface: 441.047
• Negative charged surface: 250.166
• Volume: 382
• Hydrophobic surface: 494.581
• Hydrophilic surface: 196.631

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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