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PUBCHEM-ZINC06523478

 MMsINC code: MMs03781601
Type: Neutral
Formula: C11H15FN2O3
SMILES:   FC1(CC(N2C=C(C)C(=O)NC2=O)CC1)CO
InChI:   InChI=1/C11H15FN2O3/c1-7-5-14(10(17)13-9(7)16)8-2-3-11(12,4-8)6-15/h5,8,15H,2-4,6H2,1H3,(H,13,16,17)/t8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.25 g/mol  logS: -1.19931  SlogP: 1.115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110333  Sterimol/B1: 2.76627  Sterimol/B2: 3.04261  Sterimol/B3: 4.01501
  Sterimol/B4: 4.91499  Sterimol/L: 13.7684 
 
 Surface and Volume Properties
  Accessible surface: 428.961  Positive charged surface: 281.204  Negative charged surface: 147.757  Volume: 214.25
  Hydrophobic surface: 260.431  Hydrophilic surface: 168.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.