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ASINEX-ZINC00082604

 MMsINC code: MMs00071483
Type: Neutral
Formula: C14H18ClNO2
SMILES:   ClC=1CC2C(CC=1)C(=O)N(C1CCCCC1)C2=O
InChI:   InChI=1/C14H18ClNO2/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)10-4-2-1-3-5-10/h6,10-12H,1-5,7-8H2/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.756 g/mol  logS: -2.4267  SlogP: 2.9457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104809  Sterimol/B1: 3.38382  Sterimol/B2: 3.47211  Sterimol/B3: 3.79602
  Sterimol/B4: 4.76693  Sterimol/L: 14.6185 
 
 Surface and Volume Properties
  Accessible surface: 466.4  Positive charged surface: 286.666  Negative charged surface: 179.734  Volume: 249
  Hydrophobic surface: 392.422  Hydrophilic surface: 73.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.