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NIH-ZINC00371890

 MMsINC code: MMs02521300
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)CCC(=O)NC1CCCCCCC1
InChI:   InChI=1/C12H21NO3/c14-11(8-9-12(15)16)13-10-6-4-2-1-3-5-7-10/h10H,1-9H2,(H,13,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -2.02437  SlogP: 2.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100303  Sterimol/B1: 2.36467  Sterimol/B2: 3.40485  Sterimol/B3: 4.8092
  Sterimol/B4: 4.9512  Sterimol/L: 14.5675 
 
 Surface and Volume Properties
  Accessible surface: 453.122  Positive charged surface: 325.277  Negative charged surface: 127.846  Volume: 229.125
  Hydrophobic surface: 317.488  Hydrophilic surface: 135.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02521301
NIH-ZINC00371890