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ENAMINE-ZINC04207265

 MMsINC code: MMs01534855
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C1NC2C(C1)CCCC2
InChI:   InChI=1/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.04963  SlogP: 0.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13109  Sterimol/B1: 2.77  Sterimol/B2: 3.16647  Sterimol/B3: 3.42401
  Sterimol/B4: 4.76176  Sterimol/L: 11.4273 
 
 Surface and Volume Properties
  Accessible surface: 360.738  Positive charged surface: 271.457  Negative charged surface: 89.2812  Volume: 169.125
  Hydrophobic surface: 241.405  Hydrophilic surface: 119.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.