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ENAMINE-ZINC04206970

 MMsINC code: MMs01534607
Type: Ionized
Formula: C10H13O7-
SMILES:   o1c(C)c(cc1C(O)C(O)C(O)CO)C(=O)[O-]
InChI:   InChI=1/C10H14O7/c1-4-5(10(15)16)2-7(17-4)9(14)8(13)6(12)3-11/h2,6,8-9,11-14H,3H2,1H3,(H,15,16)/p-1/t6-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.207 g/mol  logS: -0.84309  SlogP: -2.20548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922089  Sterimol/B1: 2.42723  Sterimol/B2: 2.93074  Sterimol/B3: 4.05809
  Sterimol/B4: 6.32446  Sterimol/L: 13.8602 
 
 Surface and Volume Properties
  Accessible surface: 433.886  Positive charged surface: 253.768  Negative charged surface: 180.118  Volume: 207.625
  Hydrophobic surface: 200.916  Hydrophilic surface: 232.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01534606
ENAMINE-ZINC04206970