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ACROSORGANICS-ZINC01736671

 MMsINC code: MMs00011768
Type: Neutral
Formula: C11H18NO3P
SMILES:   P(OCC)(OCC)(=O)Cc1ccc(N)cc1
InChI:   InChI=1/C11H18NO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.243 g/mol  logS: -1.75458  SlogP: 2.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820473  Sterimol/B1: 2.19075  Sterimol/B2: 3.20324  Sterimol/B3: 3.6156
  Sterimol/B4: 7.40895  Sterimol/L: 14.6174 
 
 Surface and Volume Properties
  Accessible surface: 488.642  Positive charged surface: 338.57  Negative charged surface: 150.072  Volume: 235.625
  Hydrophobic surface: 351.763  Hydrophilic surface: 136.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.