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ENAMINE-ZINC03524169

MMsINC code: MMs01490797

Type: Neutral
Formula: C16H15ClFNO2
SMILES:   Clc1cc(NC(=O)C(Oc2cc(ccc2)C)C)ccc1F
InChI:   InChI=1/C16H15ClFNO2/c1-10-4-3-5-13(8-10)21-11(2)16(20)19-12-6-7-15(18)14(17)9-12/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.752 g/mol  logS: -5.26209  SlogP: 4.19352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513436  Sterimol/B1: 2.14614  Sterimol/B2: 2.25074  Sterimol/B3: 5.11773
  Sterimol/B4: 5.80674  Sterimol/L: 16.7472 
 
 Surface and Volume Properties
  Accessible surface: 548.404  Positive charged surface: 269.877  Negative charged surface: 278.527  Volume: 278.375
  Hydrophobic surface: 486.327  Hydrophilic surface: 62.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.