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PUBCHEM-ZINC02740159

 MMsINC code: MMs02914368
Type: Neutral
Formula: C13H25NO2
SMILES:   O1CCCC1C(=O)NCC(CCCC)CC
InChI:   InChI=1/C13H25NO2/c1-3-5-7-11(4-2)10-14-13(15)12-8-6-9-16-12/h11-12H,3-10H2,1-2H3,(H,14,15)/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.348 g/mol  logS: -3.24976  SlogP: 2.498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561302  Sterimol/B1: 2.65854  Sterimol/B2: 3.42499  Sterimol/B3: 3.84096
  Sterimol/B4: 4.42223  Sterimol/L: 16.7377 
 
 Surface and Volume Properties
  Accessible surface: 500.659  Positive charged surface: 380.368  Negative charged surface: 120.291  Volume: 253
  Hydrophobic surface: 401.879  Hydrophilic surface: 98.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.