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PUBCHEM-ZINC02084144

 MMsINC code: MMs02871033
Type: Neutral
Formula: C13H21NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCCCCC
InChI:   InChI=1/C13H21NO3/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(16)17/h4-5,10-11H,2-3,6-9H2,1H3,(H,14,15)(H,16,17)/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -1.24983  SlogP: 1.9598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324248  Sterimol/B1: 2.82032  Sterimol/B2: 3.00173  Sterimol/B3: 4.87309
  Sterimol/B4: 5.02573  Sterimol/L: 15.9795 
 
 Surface and Volume Properties
  Accessible surface: 494.988  Positive charged surface: 360.857  Negative charged surface: 134.131  Volume: 243.5
  Hydrophobic surface: 334.264  Hydrophilic surface: 160.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02871034
PUBCHEM-ZINC02084144