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PUBCHEM-ZINC05463733

 MMsINC code: MMs03277057
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)CCC(=O)NCCCCC
InChI:   InChI=1/C9H17NO3/c1-2-3-4-7-10-8(11)5-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.08221  SlogP: 1.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227497  Sterimol/B1: 2.37527  Sterimol/B2: 2.37593  Sterimol/B3: 3.12796
  Sterimol/B4: 3.41224  Sterimol/L: 16.7945 
 
 Surface and Volume Properties
  Accessible surface: 436.903  Positive charged surface: 323.773  Negative charged surface: 113.13  Volume: 193
  Hydrophobic surface: 266.318  Hydrophilic surface: 170.585
 
 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


MMs03277058
PUBCHEM-ZINC05463733