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NANOSIN-ZINC04746740

 MMsINC code: MMs02211049
Type: Neutral
Formula: C6H14NO2P
SMILES:   P(O)(=O)(C)C1NCCCC1
InChI:   InChI=1/C6H14NO2P/c1-10(8,9)6-4-2-3-5-7-6/h6-7H,2-5H2,1H3,(H,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.157 g/mol  logS: 0.58654  SlogP: -0.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180032  Sterimol/B1: 2.57239  Sterimol/B2: 3.33565  Sterimol/B3: 3.8691
  Sterimol/B4: 4.35982  Sterimol/L: 10.5613 
 
 Surface and Volume Properties
  Accessible surface: 344.441  Positive charged surface: 244.709  Negative charged surface: 99.7318  Volume: 153.375
  Hydrophobic surface: 233.254  Hydrophilic surface: 111.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02211050
NANOSIN-ZINC04746740