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PUBCHEM-ZINC04614685

 MMsINC code: MMs03141774
Type: Neutral
Formula: C16H27NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C16H27NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h10-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)/t10-,11+,12+,13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -3.04286  SlogP: 2.8183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14168  Sterimol/B1: 3.53134  Sterimol/B2: 3.7304  Sterimol/B3: 4.2221
  Sterimol/B4: 4.9613  Sterimol/L: 13.7264 
 
 Surface and Volume Properties
  Accessible surface: 505.768  Positive charged surface: 375.716  Negative charged surface: 130.052  Volume: 289.875
  Hydrophobic surface: 375.17  Hydrophilic surface: 130.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03141775
PUBCHEM-ZINC04614685