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CHEMBLOCK-ZINC04619851

 MMsINC code: MMs00562922
Type: Neutral
Formula: C21H20NO3P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C21H20NO3P/c23-26(24-19-12-3-1-4-13-19,25-20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22/h1-8,10,12-16H,9,11,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.369 g/mol  logS: -4.99791  SlogP: 4.63507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129414  Sterimol/B1: 2.86702  Sterimol/B2: 4.70213  Sterimol/B3: 4.96456
  Sterimol/B4: 6.24265  Sterimol/L: 14.0625 
 
 Surface and Volume Properties
  Accessible surface: 544.256  Positive charged surface: 329.896  Negative charged surface: 214.36  Volume: 338.375
  Hydrophobic surface: 510.12  Hydrophilic surface: 34.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.