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IBS-ZINC05500665

 MMsINC code: MMs01954114
Type: Neutral
Formula: C10H14NO2P
SMILES:   P(O)(=O)(CN)C1Cc2c(C1)cccc2
InChI:   InChI=1/C10H14NO2P/c11-7-14(12,13)10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-7,11H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.201 g/mol  logS: -0.42174  SlogP: 0.27014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713551  Sterimol/B1: 3.25692  Sterimol/B2: 3.4605  Sterimol/B3: 3.6916
  Sterimol/B4: 4.36195  Sterimol/L: 13.38 
 
 Surface and Volume Properties
  Accessible surface: 413.325  Positive charged surface: 256.367  Negative charged surface: 156.958  Volume: 196.75
  Hydrophobic surface: 282.505  Hydrophilic surface: 130.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.