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PUBCHEM-ZINC03075943

 MMsINC code: MMs02990179
Type: Neutral
Formula: C8H12NO2P
SMILES:   P(O)(=O)(C(N)C)c1ccccc1
InChI:   InChI=1/C8H12NO2P/c1-7(9)12(10,11)8-5-3-2-4-6-8/h2-7H,9H2,1H3,(H,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=48.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.163 g/mol  logS: -0.7348  SlogP: -0.1832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15778  Sterimol/B1: 2.3489  Sterimol/B2: 2.86308  Sterimol/B3: 4.70706
  Sterimol/B4: 4.93726  Sterimol/L: 11.3138 
 
 Surface and Volume Properties
  Accessible surface: 369.518  Positive charged surface: 202.259  Negative charged surface: 167.259  Volume: 173.375
  Hydrophobic surface: 228.567  Hydrophilic surface: 140.951
 
 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: no related molecules available.