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CHEMBLOCK-ZINC04170962

 MMsINC code: MMs00544599
Type: Ionized
Formula: C21H25N2O7-
SMILES:   O=C1C(C(=O)C(C)(C)C)C(N(CCCCCC(=O)[O-])C1=O)c1ccc([N+](=O)[O
-])cc1
InChI:   InChI=1/C21H26N2O7/c1-21(2,3)19(27)16-17(13-8-10-14(11-9-13)23(29)30)22(20(28)18(16)26)12-6-4-5-7-15(24)25/h8-11,16-17H,4-7,12H2,1-3H3,(H,24,25)/p-1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.438 g/mol  logS: -4.13946  SlogP: 1.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955509  Sterimol/B1: 3.61449  Sterimol/B2: 4.07786  Sterimol/B3: 5.91398
  Sterimol/B4: 6.49915  Sterimol/L: 18.0961 
 
 Surface and Volume Properties
  Accessible surface: 658.346  Positive charged surface: 354.501  Negative charged surface: 303.844  Volume: 386.5
  Hydrophobic surface: 344.371  Hydrophilic surface: 313.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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
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Parent related molecule:


MMs00544594
CHEMBLOCK-ZINC04170962