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NANOSIN-ZINC04421067

 MMsINC code: MMs02206643
Type: Neutral
Formula: C13H18N2O5
SMILES:   O1CC(O)C(O)C(O)C1Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H18N2O5/c1-7(16)14-8-2-4-9(5-3-8)15-13-12(19)11(18)10(17)6-20-13/h2-5,10-13,15,17-19H,6H2,1H3,(H,14,16)/t10-,11+,12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -0.95538  SlogP: -0.5041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458103  Sterimol/B1: 2.70394  Sterimol/B2: 3.19428  Sterimol/B3: 3.61397
  Sterimol/B4: 4.19611  Sterimol/L: 16.5578 
 
 Surface and Volume Properties
  Accessible surface: 510.924  Positive charged surface: 338.5  Negative charged surface: 172.425  Volume: 255
  Hydrophobic surface: 304.118  Hydrophilic surface: 206.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.