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OAKWOOD-ZINC04299162

 MMsINC code: MMs02552726
Type: Neutral
Formula: C14H18N2O7
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)c1cc([N+](=O)[O-])ccc1)C(O)=O
InChI:   InChI=1/C14H18N2O7/c1-14(2,3)23-13(20)15-10(12(18)19)11(17)8-5-4-6-9(7-8)16(21)22/h4-7,10-11,17H,1-3H3,(H,15,20)(H,18,19)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.305 g/mol  logS: -3.17299  SlogP: 1.7016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168824  Sterimol/B1: 3.8059  Sterimol/B2: 4.46686  Sterimol/B3: 5.45869
  Sterimol/B4: 6.05841  Sterimol/L: 13.2533 
 
 Surface and Volume Properties
  Accessible surface: 549.644  Positive charged surface: 288.227  Negative charged surface: 261.417  Volume: 285.75
  Hydrophobic surface: 272.129  Hydrophilic surface: 277.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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
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Ions/Tautomers related molecules


MMs02552727
OAKWOOD-ZINC04299162