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PUBCHEM-ZINC05736111

 MMsINC code: MMs03366007
Type: Neutral
Formula: C12H17NO2
SMILES:   OC(=O)CCC1C2C(NC1C)C=CC=C2
InChI:   InChI=1/C12H17NO2/c1-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13-8/h2-5,8-11,13H,6-7H2,1H3,(H,14,15)/t8-,9-,10+,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -0.90635  SlogP: 1.5699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149676  Sterimol/B1: 2.46908  Sterimol/B2: 2.52214  Sterimol/B3: 4.44939
  Sterimol/B4: 5.67282  Sterimol/L: 13.7124 
 
 Surface and Volume Properties
  Accessible surface: 423.588  Positive charged surface: 284.73  Negative charged surface: 138.858  Volume: 211
  Hydrophobic surface: 255.33  Hydrophilic surface: 168.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.