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IFLAB-ZINC01575564

 MMsINC code: MMs01985173
Type: Neutral
Formula: C9H18N2O3
SMILES:   OC(=O)C(NC(=O)C(N)C)CCCC
InChI:   InChI=1/C9H18N2O3/c1-3-4-5-7(9(13)14)11-8(12)6(2)10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -1.33694  SlogP: 0.0932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079572  Sterimol/B1: 2.20983  Sterimol/B2: 2.87003  Sterimol/B3: 3.1364
  Sterimol/B4: 8.12568  Sterimol/L: 12.552 
 
 Surface and Volume Properties
  Accessible surface: 436.238  Positive charged surface: 303.051  Negative charged surface: 133.187  Volume: 203.25
  Hydrophobic surface: 215.341  Hydrophilic surface: 220.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.