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NCID-ZINC05567399

 MMsINC code: MMs02476048
Type: Neutral
Formula: C10H9NO4
SMILES:   O1C(C(=O)C(O)C1=N)c1cc(O)ccc1
InChI:   InChI=1/C10H9NO4/c11-10-8(14)7(13)9(15-10)5-2-1-3-6(12)4-5/h1-4,8-9,11-12,14H/b11-10-/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=59.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -1.88307  SlogP: 0.46627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803429  Sterimol/B1: 1.7002  Sterimol/B2: 1.99377  Sterimol/B3: 4.27526
  Sterimol/B4: 6.29075  Sterimol/L: 11.8563 
 
 Surface and Volume Properties
  Accessible surface: 384.911  Positive charged surface: 212.891  Negative charged surface: 172.021  Volume: 178.625
  Hydrophobic surface: 168.628  Hydrophilic surface: 216.283
 
 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
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Ions/Tautomers related molecules: no related molecules available.