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CHEMBLOCK-ZINC04580731

 MMsINC code: MMs00559240
Type: Ionized
Formula: C20H21N2O7-
SMILES:   O(CC)c1ccc(cc1OC)C(NC(=O)c1cc([N+](=O)[O-])c(cc1)C)CC(=O)[O-
]
InChI:   InChI=1/C20H22N2O7/c1-4-29-17-8-7-13(10-18(17)28-3)15(11-19(23)24)21-20(25)14-6-5-12(2)16(9-14)22(26)27/h5-10,15H,4,11H2,1-3H3,(H,21,25)(H,23,24)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.395 g/mol  logS: -4.81579  SlogP: 2.01712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130716  Sterimol/B1: 2.40851  Sterimol/B2: 3.16679  Sterimol/B3: 6.37561
  Sterimol/B4: 8.77845  Sterimol/L: 17.884 
 
 Surface and Volume Properties
  Accessible surface: 678.621  Positive charged surface: 387.379  Negative charged surface: 291.241  Volume: 366.75
  Hydrophobic surface: 449.635  Hydrophilic surface: 228.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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
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Parent related molecule:


MMs00559239
CHEMBLOCK-ZINC04580731