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NCID-ZINC01628815

 MMsINC code: MMs02274510
Type: Neutral
Formula: C14H13NO4
SMILES:   OC(=O)c1ccc(cc1)C1C2CC(C=C2)C1[N+](=O)[O-]
InChI:   InChI=1/C14H13NO4/c16-14(17)9-3-1-8(2-4-9)12-10-5-6-11(7-10)13(12)15(18)19/h1-6,10-13H,7H2,(H,16,17)/t10-,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=96.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.261 g/mol  logS: -2.54281  SlogP: 2.3196  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138531  Sterimol/B1: 2.77101  Sterimol/B2: 3.83599  Sterimol/B3: 4.84835
  Sterimol/B4: 4.8819  Sterimol/L: 14.0085 
 
 Surface and Volume Properties
  Accessible surface: 449.369  Positive charged surface: 242.619  Negative charged surface: 206.75  Volume: 231.125
  Hydrophobic surface: 257.227  Hydrophilic surface: 192.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02274511
NCID-ZINC01628815