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NANOSIN-ZINC04746740

 MMsINC code: MMs02211050
Type: Ionized
Formula: C6H13NO2P-
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)/p-1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.149 g/mol  logS: 0.51502  SlogP: -0.716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141701  Sterimol/B1: 2.68887  Sterimol/B2: 3.41952  Sterimol/B3: 4.00855
  Sterimol/B4: 4.38863  Sterimol/L: 10.4535 
 
 Surface and Volume Properties
  Accessible surface: 339.822  Positive charged surface: 228.296  Negative charged surface: 111.526  Volume: 152.125
  Hydrophobic surface: 234.124  Hydrophilic surface: 105.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02211049
NANOSIN-ZINC04746740