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NCID-ZINC01573523

 MMsINC code: MMs02232950
Type: Neutral
Formula: C5H11BrNO3P
SMILES:   BrCCOP1(OCCCN1)=O
InChI:   InChI=1/C5H11BrNO3P/c6-2-5-10-11(8)7-3-1-4-9-11/h1-5H2,(H,7,8)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.4957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.025 g/mol  logS: -0.75281  SlogP: 0.4457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120685  Sterimol/B1: 3.42117  Sterimol/B2: 3.59391  Sterimol/B3: 3.68688
  Sterimol/B4: 4.24689  Sterimol/L: 11.5579 
 
 Surface and Volume Properties
  Accessible surface: 381.257  Positive charged surface: 232.553  Negative charged surface: 148.705  Volume: 174.875
  Hydrophobic surface: 225.725  Hydrophilic surface: 155.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.