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ENAMINE-ZINC03149066

 MMsINC code: MMs01291360
Type: Neutral
Formula: C13H17NO
SMILES:   O=C1NC2=C(C3=C1CCCC3)CCCC2
InChI:   InChI=1/C13H17NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.285 g/mol  logS: -2.90415  SlogP: 2.8149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708449  Sterimol/B1: 2.42497  Sterimol/B2: 2.54297  Sterimol/B3: 3.41756
  Sterimol/B4: 6.39463  Sterimol/L: 12.1185 
 
 Surface and Volume Properties
  Accessible surface: 400.38  Positive charged surface: 296.085  Negative charged surface: 104.295  Volume: 207.125
  Hydrophobic surface: 333.654  Hydrophilic surface: 66.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.