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CHEMBLOCK-ZINC04416120

MMsINC code: MMs00551029

Type: Neutral
Formula: C18H21ClNO4P
SMILES:   Clc1cc(NC(P2(OCC(CO2)(C)C)=O)c2ccc(O)cc2)ccc1
InChI:   InChI=1/C18H21ClNO4P/c1-18(2)11-23-25(22,24-12-18)17(13-6-8-16(21)9-7-13)20-15-5-3-4-14(19)10-15/h3-10,17,20-21H,11-12H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.796 g/mol  logS: -3.9773  SlogP: 4.4477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172848  Sterimol/B1: 3.52685  Sterimol/B2: 3.63032  Sterimol/B3: 4.86186
  Sterimol/B4: 9.46169  Sterimol/L: 14.0649 
 
 Surface and Volume Properties
  Accessible surface: 603.164  Positive charged surface: 337.848  Negative charged surface: 265.316  Volume: 340.125
  Hydrophobic surface: 483.581  Hydrophilic surface: 119.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.