PUBCHEM-ZINC06547802

MMsINC code: MMs03790983

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₇
• SMILES: O(C(=O)C(NC(=O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1)C(O)c1ccccc1)CC
• InChI: InChI=1/C21H23N3O7/c1-2-31-21(28)19(20(27)14-7-4-3-5-8-14)23-18(26)12-11-17(25)22-15-9-6-10-16(13-15)24(29)30/h3-10,13,19-20,27H,2,11-12H2,1H3,(H,22,25)(H,23,26)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=110.545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.429 g/mol
• logS: -4.61435
• SlogP: 2.1905
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424557
• Sterimol/B1: 2.49794
• Sterimol/B2: 3.65039
• Sterimol/B3: 3.69691
• Sterimol/B4: 11.1878
• Sterimol/L: 20.3424

Surface and Volume Properties

• Accessible surface: 730.429
• Positive charged surface: 409.641
• Negative charged surface: 320.789
• Volume: 385.5
• Hydrophobic surface: 496.253
• Hydrophilic surface: 234.176

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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