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PUBCHEM-ZINC02172691

 MMsINC code: MMs02880753
Type: Neutral
Formula: C9H18N2O3
SMILES:   O(C(=O)C(NC(=O)C(N)CCC)C)C
InChI:   InChI=1/C9H18N2O3/c1-4-5-7(10)8(12)11-6(2)9(13)14-3/h6-7H,4-5,10H2,1-3H3,(H,11,12)/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -1.23405  SlogP: -0.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532133  Sterimol/B1: 2.31617  Sterimol/B2: 2.83705  Sterimol/B3: 3.10651
  Sterimol/B4: 6.14959  Sterimol/L: 14.1256 
 
 Surface and Volume Properties
  Accessible surface: 449.588  Positive charged surface: 341.314  Negative charged surface: 108.274  Volume: 205
  Hydrophobic surface: 285.384  Hydrophilic surface: 164.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02880754
PUBCHEM-ZINC02172691