IFLAB-ZINC05258770

MMsINC code: MMs02087813

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₆
• SMILES: O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(NCCC(C)C)C(O)=O)cc1
• InChI: InChI=1/C17H25N3O6/c1-4-26-12-5-6-13(15(9-12)20(24)25)19-16(21)10-14(17(22)23)18-8-7-11(2)3/h5-6,9,11,14,18H,4,7-8,10H2,1-3H3,(H,19,21)(H,22,23)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=88.6732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.402 g/mol
• logS: -3.95891
• SlogP: 2.411
• Reactive groups: 0

Topological Properties

• Globularity: 0.0772536
• Sterimol/B1: 2.67568
• Sterimol/B2: 3.19598
• Sterimol/B3: 4.91828
• Sterimol/B4: 8.62324
• Sterimol/L: 16.5015

Surface and Volume Properties

• Accessible surface: 665.996
• Positive charged surface: 420.149
• Negative charged surface: 245.847
• Volume: 341.75
• Hydrophobic surface: 400.205
• Hydrophilic surface: 265.791

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0