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NCID-ZINC01747199

 MMsINC code: MMs02361092
Type: Neutral
Formula: C9H11NO4
SMILES:   O(C(=O)c1c[nH]c(C(O)=O)c1C)CC
InChI:   InChI=1/C9H11NO4/c1-3-14-9(13)6-4-10-7(5(6)2)8(11)12/h4,10H,3H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=16.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -0.81983  SlogP: 1.19802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183998  Sterimol/B1: 2.37657  Sterimol/B2: 2.50745  Sterimol/B3: 3.27318
  Sterimol/B4: 4.55928  Sterimol/L: 14.0545 
 
 Surface and Volume Properties
  Accessible surface: 406.11  Positive charged surface: 259.264  Negative charged surface: 146.847  Volume: 180
  Hydrophobic surface: 201.3  Hydrophilic surface: 204.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02361093
NCID-ZINC01747199